PC-Compounds ::= {
  {
    id {
      id cid 57484980
    },
    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,
        70,
        71
      },
      element {
        s,
        s,
        o,
        o,
        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,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        36,
        36,
        36
      },
      aid2 {
        3,
        4,
        7,
        16,
        27,
        29,
        15,
        35,
        36,
        17,
        18,
        15,
        27,
        57,
        27,
        28,
        11,
        13,
        14,
        15,
        12,
        37,
        38,
        19,
        20,
        39,
        40,
        41,
        42,
        43,
        44,
        21,
        22,
        23,
        45,
        46,
        24,
        47,
        48,
        21,
        49,
        22,
        50,
        51,
        52,
        25,
        53,
        54,
        26,
        55,
        56,
        58,
        59,
        60,
        61,
        62,
        63,
        29,
        30,
        64,
        31,
        32,
        33,
        65,
        34,
        66,
        35,
        67,
        35,
        68,
        69,
        70,
        71
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71
        },
        conformers {
          {
            x {
              { -44722, 10, -4 },
              { 29827, 10, -4 },
              { -5913, 10, -3 },
              { -39541, 10, -4 },
              { 4669, 10, -4 },
              { 68988, 10, -4 },
              { -39185, 10, -4 },
              { 11014, 10, -4 },
              { 27608, 10, -4 },
              { -8502, 10, -4 },
              { -17649, 10, -4 },
              { -24425, 10, -4 },
              { -16687, 10, -4 },
              { -26, 10, -2 },
              { 3114, 10, -4 },
              { -36921, 10, -4 },
              { -24551, 10, -4 },
              { -4565, 10, -3 },
              { -18118, 10, -4 },
              { -36979, 10, -4 },
              { -24364, 10, -4 },
              { -43228, 10, -4 },
              { -21738, 10, -4 },
              { -57635, 10, -4 },
              { -27233, 10, -4 },
              { -6478, 10, -3 },
              { 22283, 10, -4 },
              { 38472, 10, -4 },
              { 41232, 10, -4 },
              { 46321, 10, -4 },
              { 5988, 10, -3 },
              { 4038, 10, -3 },
              { 675, 10, -2 },
              { 47999, 10, -4 },
              { 61558, 10, -4 },
              { 82792, 10, -4 },
              { -25444, 10, -4 },
              { -12053, 10, -4 },
              { -20372, 10, -4 },
              { -1056, 10, -3 },
              { -25302, 10, -4 },
              { 273, 10, -3 },
              { 4551, 10, -4 },
              { -10467, 10, -4 },
              { -2005, 10, -3 },
              { -19855, 10, -4 },
              { -48904, 10, -4 },
              { -38652, 10, -4 },
              { -841, 10, -3 },
              { -42024, 10, -4 },
              { -19258, 10, -4 },
              { -53008, 10, -4 },
              { -2573, 10, -3 },
              { -10874, 10, -4 },
              { -54345, 10, -4 },
              { -64836, 10, -4 },
              { 8814, 10, -4 },
              { -3814, 10, -3 },
              { -23145, 10, -4 },
              { -24446, 10, -4 },
              { -58017, 10, -4 },
              { -68582, 10, -4 },
              { -73254, 10, -4 },
              { 48975, 10, -4 },
              { 64895, 10, -4 },
              { 29819, 10, -4 },
              { 77979, 10, -4 },
              { 43316, 10, -4 },
              { 87159, 10, -4 },
              { 88173, 10, -4 },
              { 84108, 10, -4 }
            },
            y {
              { -13124, 10, -4 },
              { 2902, 10, -3 },
              { -11331, 10, -4 },
              { -17703, 10, -4 },
              { 19847, 10, -4 },
              { -35381, 10, -4 },
              { -2386, 10, -3 },
              { 31032, 10, -4 },
              { 13057, 10, -4 },
              { 3902, 10, -3 },
              { 39185, 10, -4 },
              { 26108, 10, -4 },
              { 35688, 10, -4 },
              { 53144, 10, -4 },
              { 28828, 10, -4 },
              { 1989, 10, -4 },
              { -26138, 10, -4 },
              { -22869, 10, -4 },
              { 17007, 10, -4 },
              { 23148, 10, -4 },
              { 4947, 10, -4 },
              { 11089, 10, -4 },
              { -40155, 10, -4 },
              { -32245, 10, -4 },
              { -51069, 10, -4 },
              { -31538, 10, -4 },
              { 2359, 10, -3 },
              { 889, 10, -3 },
              { 16296, 10, -4 },
              { -247, 10, -3 },
              { -3023, 10, -4 },
              { -12975, 10, -4 },
              { -14082, 10, -4 },
              { -24035, 10, -4 },
              { -24589, 10, -4 },
              { -35297, 10, -4 },
              { 46826, 10, -4 },
              { 42566, 10, -4 },
              { 25376, 10, -4 },
              { 36754, 10, -4 },
              { 42377, 10, -4 },
              { 56657, 10, -4 },
              { 53264, 10, -4 },
              { 60449, 10, -4 },
              { -18637, 10, -4 },
              { -25137, 10, -4 },
              { -12577, 10, -4 },
              { -25072, 10, -4 },
              { 19196, 10, -4 },
              { 3016, 10, -3 },
              { -1983, 10, -4 },
              { 9015, 10, -4 },
              { -41595, 10, -4 },
              { -41436, 10, -4 },
              { -42566, 10, -4 },
              { -29987, 10, -4 },
              { 38833, 10, -4 },
              { -50722, 10, -4 },
              { -50154, 10, -4 },
              { -60922, 10, -4 },
              { -34238, 10, -4 },
              { -21445, 10, -4 },
              { -38461, 10, -4 },
              { 15034, 10, -4 },
              { 5046, 10, -4 },
              { -12799, 10, -4 },
              { -13852, 10, -4 },
              { -32195, 10, -4 },
              { -44628, 10, -4 },
              { -27092, 10, -4 },
              { -35253, 10, -4 }
            },
            z {
              { -1431, 10, -3 },
              { -19332, 10, -4 },
              { -12872, 10, -4 },
              { -27157, 10, -4 },
              { 18854, 10, -4 },
              { 8545, 10, -4 },
              { -1923, 10, -4 },
              { -644, 10, -4 },
              { 88, 10, -3 },
              { 12014, 10, -4 },
              { -567, 10, -4 },
              { -401, 10, -3 },
              { 24671, 10, -4 },
              { 1404, 10, -3 },
              { 10596, 10, -4 },
              { -1036, 10, -3 },
              { -848, 10, -4 },
              { 1141, 10, -3 },
              { -12492, 10, -4 },
              { 1299, 10, -4 },
              { -15668, 10, -4 },
              { -1877, 10, -4 },
              { 4424, 10, -4 },
              { 12204, 10, -4 },
              { -4656, 10, -4 },
              { 25627, 10, -4 },
              { -4907, 10, -4 },
              { -6564, 10, -4 },
              { -17866, 10, -4 },
              { -2676, 10, -4 },
              { -59, 10, -2 },
              { 4318, 10, -4 },
              { -2134, 10, -4 },
              { 8085, 10, -4 },
              { 4859, 10, -4 },
              { 4936, 10, -4 },
              { 762, 10, -4 },
              { -9389, 10, -4 },
              { 24584, 10, -4 },
              { 33705, 10, -4 },
              { 25715, 10, -4 },
              { 5138, 10, -4 },
              { 22348, 10, -4 },
              { 16241, 10, -4 },
              { 5755, 10, -4 },
              { -10692, 10, -4 },
              { 13229, 10, -4 },
              { 19537, 10, -4 },
              { -16833, 10, -4 },
              { 7893, 10, -4 },
              { -22293, 10, -4 },
              { 237, 10, -3 },
              { 14514, 10, -4 },
              { 5218, 10, -4 },
              { 10533, 10, -4 },
              { 4268, 10, -4 },
              { -6766, 10, -4 },
              { -5335, 10, -4 },
              { -14771, 10, -4 },
              { -784, 10, -4 },
              { 338, 10, -2 },
              { 27494, 10, -4 },
              { 25789, 10, -4 },
              { -25307, 10, -4 },
              { -11183, 10, -4 },
              { 6902, 10, -4 },
              { -4923, 10, -4 },
              { 13522, 10, -4 },
              { 8646, 10, -4 },
              { 9803, 10, -4 },
              { -5937, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "036D26B400000001"
              },
              {
                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 { 820791, 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 { 55841, 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 {
                  "10305334 12 18198342845498077589",
                  "10622 236 18335696101445344476",
                  "10928967 22 18127695044040928421",
                  "11285246 1 17967529094944271064",
                  "117089 54 18261682561789185475",
                  "11756154 5 18411130321098083514",
                  "12633046 712 18337101393180452821",
                  "13165053 137 17833542405951875603",
                  "13347071 3 18340763724995729330",
                  "13383661 66 17172666992581717403",
                  "14480069 147 18188216497566017387",
                  "14866123 147 18341614777117979553",
                  "14904385 45 18339926034014375325",
                  "15264996 142 18118984502842152410",
                  "15297060 5 17913482446214549146",
                  "15320294 125 18194966244798957228",
                  "15728490 83 18408891710912959251",
                  "15968369 26 17832117786821776420",
                  "19319366 153 17906736161122130092",
                  "20775530 9 18270967967487182213",
                  "32027 91 18197772400816103485",
                  "42767 28 17458335347315729707",
                  "439807 62 18333735740779398807",
                  "463206 1 18411420626401155216",
                  "49967989 163 18341063934740572526",
                  "6201320 77 17532962556558593915",
                  "6691757 9 17699565840450247432",
                  "6700243 42 16879615197986660629"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 71014, 10, -2 },
                  { 1772, 10, -2 },
                  { 779, 10, -2 },
                  { 199, 10, -2 },
                  { 234, 10, -1 },
                  { 21, 10, -2 },
                  { 11, 10, -2 },
                  { -2617, 10, -2 },
                  { 173, 10, -2 },
                  { -291, 10, -2 },
                  { 342, 10, -2 },
                  { -228, 10, -2 },
                  { 62, 10, -2 },
                  { -145, 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 { 145765, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 4123, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              100,
              74,
              61,
              44,
              83,
              79,
              42,
              12,
              96,
              94,
              86,
              25,
              31,
              63,
              82,
              21,
              84,
              72,
              69,
              103,
              87,
              90,
              104,
              67,
              102,
              32,
              46,
              99,
              97,
              39,
              59,
              91,
              40,
              28,
              80,
              18,
              54,
              23,
              75,
              43,
              101,
              27,
              66,
              11,
              93,
              33,
              81,
              24,
              55,
              53,
              49,
              77,
              50,
              60,
              10,
              37,
              29,
              36,
              35,
              34,
              26,
              98,
              19,
              4,
              92,
              95,
              16,
              22,
              85,
              64,
              45,
              71,
              51,
              38,
              65,
              9,
              8,
              88,
              48,
              57,
              70,
              89,
              6,
              41,
              52,
              105,
              15,
              13,
              56,
              5,
              20,
              78,
              3,
              17,
              30,
              76,
              2,
              47,
              58,
              14,
              7,
              68,
              73,
              62
            }
          }
        }
      }
    },
    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 1.45",
          "10 0.06",
          "11 0.14",
          "12 -0.14",
          "15 0.57",
          "16 -0.01",
          "17 0.36",
          "18 0.36",
          "19 -0.15",
          "2 -0.08",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "27 0.44",
          "28 0.17",
          "29 -0.11",
          "3 -0.65",
          "30 0.05",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 0.08",
          "36 0.28",
          "4 -0.65",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "57 0.37",
          "6 -0.36",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "7 -0.85",
          "8 -0.49",
          "9 -0.57"
        }
      },
      {
        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 { 13, 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 {
          "11",
          "1 25 hydrophobe",
          "1 26 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 8 donor",
          "3 10 13 14 hydrophobe",
          "5 2 9 27 28 29 rings",
          "6 12 16 19 20 21 22 rings",
          "6 30 31 32 33 34 35 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      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 3
    }
  }
}