PC-Compounds ::= {
  {
    id {
      id cid 75463618
    },
    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
      },
      element {
        o,
        o,
        n,
        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,
        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,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        21,
        22,
        18,
        8,
        9,
        12,
        10,
        11,
        13,
        12,
        16,
        18,
        20,
        43,
        19,
        27,
        28,
        10,
        29,
        30,
        11,
        31,
        32,
        33,
        34,
        35,
        36,
        14,
        37,
        38,
        39,
        15,
        40,
        17,
        18,
        17,
        41,
        42,
        21,
        44,
        45,
        23,
        24,
        46,
        47,
        25,
        26,
        25,
        48,
        26,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57
      },
      order {
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 52878, 10, -4 },
              { 1617, 10, -4 },
              { -49695, 10, -4 },
              { -68371, 10, -4 },
              { -46528, 10, -4 },
              { 276, 10, -4 },
              { 86271, 10, -4 },
              { -63622, 10, -4 },
              { -4743, 10, -3 },
              { -69811, 10, -4 },
              { -5415, 10, -3 },
              { -41209, 10, -4 },
              { -74796, 10, -4 },
              { -27746, 10, -4 },
              { -19191, 10, -4 },
              { -37906, 10, -4 },
              { -24289, 10, -4 },
              { -4969, 10, -4 },
              { 75541, 10, -4 },
              { 13659, 10, -4 },
              { 63164, 10, -4 },
              { 40018, 10, -4 },
              { 16947, 10, -4 },
              { 23551, 10, -4 },
              { 30126, 10, -4 },
              { 36729, 10, -4 },
              { 9597, 10, -3 },
              { 92966, 10, -4 },
              { -69408, 10, -4 },
              { -64147, 10, -4 },
              { -36753, 10, -4 },
              { -5146, 10, -3 },
              { -8043, 10, -3 },
              { -65087, 10, -4 },
              { -48925, 10, -4 },
              { -5306, 10, -3 },
              { -74036, 10, -4 },
              { -85486, 10, -4 },
              { -70351, 10, -4 },
              { -24305, 10, -4 },
              { -4238, 10, -3 },
              { -17972, 10, -4 },
              { -5961, 10, -4 },
              { 78574, 10, -4 },
              { 72612, 10, -4 },
              { 65152, 10, -4 },
              { 60146, 10, -4 },
              { 9338, 10, -4 },
              { 21773, 10, -4 },
              { 3263, 10, -3 },
              { 44071, 10, -4 },
              { 91164, 10, -4 },
              { 100602, 10, -4 },
              { 103903, 10, -4 },
              { 86131, 10, -4 },
              { 101015, 10, -4 },
              { 9734, 10, -3 }
            },
            y {
              { 1331, 10, -3 },
              { -26675, 10, -4 },
              { 1305, 10, -4 },
              { 22916, 10, -4 },
              { -21823, 10, -4 },
              { -4224, 10, -4 },
              { 1104, 10, -4 },
              { -94, 10, -3 },
              { 12836, 10, -4 },
              { 12007, 10, -4 },
              { 2534, 10, -3 },
              { -9793, 10, -4 },
              { 35082, 10, -4 },
              { -7679, 10, -4 },
              { -18615, 10, -4 },
              { -32216, 10, -4 },
              { -31152, 10, -4 },
              { -16955, 10, -4 },
              { 10654, 10, -4 },
              { 24, 10, -3 },
              { 362, 10, -3 },
              { 9024, 10, -4 },
              { 13425, 10, -4 },
              { -8552, 10, -4 },
              { 17818, 10, -4 },
              { -416, 10, -3 },
              { 6453, 10, -4 },
              { -2349, 10, -4 },
              { -4663, 10, -4 },
              { -8498, 10, -4 },
              { 14965, 10, -4 },
              { 10619, 10, -4 },
              { 10152, 10, -4 },
              { 14678, 10, -4 },
              { 28445, 10, -4 },
              { 33457, 10, -4 },
              { 43118, 10, -4 },
              { 33369, 10, -4 },
              { 38606, 10, -4 },
              { 2161, 10, -4 },
              { -41771, 10, -4 },
              { -3994, 10, -3 },
              { 2877, 10, -4 },
              { 1884, 10, -3 },
              { 15534, 10, -4 },
              { -1199, 10, -4 },
              { -399, 10, -3 },
              { 20383, 10, -4 },
              { -18866, 10, -4 },
              { 28099, 10, -4 },
              { -11241, 10, -4 },
              { 8455, 10, -4 },
              { 15727, 10, -4 },
              { -854, 10, -4 },
              { -7212, 10, -4 },
              { -9559, 10, -4 },
              { 6419, 10, -4 }
            },
            z {
              { -4815, 10, -4 },
              { -649, 10, -3 },
              { 1034, 10, -4 },
              { 1359, 10, -4 },
              { 4959, 10, -4 },
              { 199, 10, -4 },
              { 4836, 10, -4 },
              { -3041, 10, -4 },
              { 9801, 10, -4 },
              { -8362, 10, -4 },
              { 4073, 10, -4 },
              { 1832, 10, -4 },
              { -3597, 10, -4 },
              { -67, 10, -3 },
              { 85, 10, -4 },
              { 5601, 10, -4 },
              { 3276, 10, -4 },
              { -2448, 10, -4 },
              { 2497, 10, -4 },
              { -1075, 10, -4 },
              { -2838, 10, -4 },
              { -3587, 10, -4 },
              { 2074, 10, -4 },
              { -5482, 10, -4 },
              { 819, 10, -4 },
              { -6738, 10, -4 },
              { 14425, 10, -4 },
              { -7728, 10, -4 },
              { 5511, 10, -4 },
              { -10978, 10, -4 },
              { 11059, 10, -4 },
              { 19768, 10, -4 },
              { -10381, 10, -4 },
              { -17912, 10, -4 },
              { -5077, 10, -4 },
              { 11369, 10, -4 },
              { 3812, 10, -4 },
              { -5279, 10, -4 },
              { -12976, 10, -4 },
              { -3672, 10, -4 },
              { 8136, 10, -4 },
              { 402, 10, -3 },
              { 3932, 10, -4 },
              { -4166, 10, -4 },
              { 11899, 10, -4 },
              { -12467, 10, -4 },
              { 4487, 10, -4 },
              { 5516, 10, -4 },
              { -817, 10, -3 },
              { 3288, 10, -4 },
              { -10467, 10, -4 },
              { 24067, 10, -4 },
              { 10864, 10, -4 },
              { 16363, 10, -4 },
              { -14754, 10, -4 },
              { -5881, 10, -4 },
              { -12643, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "047F7BC200000004"
              },
              {
                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 { 993706, 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 { 45671, 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 {
                  "10076449 9 11386370327168592212",
                  "100830 39 18409450293216917057",
                  "10299344 5 17749106734380063194",
                  "10411042 1 17905611361397100219",
                  "10580692 12 18409731768657578546",
                  "10666366 153 18131362899842829940",
                  "10670039 82 18410569596465365297",
                  "10674148 151 18187079586360105776",
                  "10951579 204 18197800820816006668",
                  "11136131 41 18044936774987152299",
                  "11181472 205 18187090542837742436",
                  "11211813 128 10809345533843030200",
                  "11973863 73 17895183395407320066",
                  "12013929 2 18343302545120595464",
                  "12144603 126 18113338640215419412",
                  "12559415 193 18115581531823594206",
                  "13885169 127 18410856594453422950",
                  "14429380 56 14907892804819425416",
                  "14671636 106 9079104566682665356",
                  "15021287 119 17240767323648347212",
                  "15152005 290 18408885101997481653",
                  "15183329 4 18410296912990959658",
                  "15289351 153 17917429779727983522",
                  "15419008 91 18059568136049557744",
                  "15461852 350 17417806279163386087",
                  "15890870 6 18336826399816072541",
                  "16087824 20 18337391530990745437",
                  "17093844 174 18342458179101895434",
                  "20105231 36 12973602227767182064",
                  "21150785 3 12895355499781784872",
                  "21279426 13 18271259230488515342",
                  "21756936 100 18412260645417463327",
                  "21795232 338 12757444885506887040",
                  "21859007 373 18272364291746832976",
                  "23424782 7 8358257034742307622",
                  "23522609 53 17459489886575972052",
                  "23523787 8 16127793164819178485",
                  "2747138 104 11746933213920258822",
                  "2838139 119 18341610456148225821",
                  "306946 40 17346585393086095008",
                  "335352 9 18411982490276113468",
                  "3552219 110 13406798792245544630",
                  "4073 2 18114467880878980842",
                  "4144715 1 18045226191843111584",
                  "44802255 64 17275100631204242127",
                  "5104073 3 18040156197794221843",
                  "5372103 7 17677876952660735373",
                  "54039377 194 9943517531944924081",
                  "58260988 114 15792309227516654827",
                  "6009941 240 18408044026529742042",
                  "6327066 14 18336263445614656733",
                  "6328613 192 18262243316982540020",
                  "636775 72 18413670210107122665",
                  "6371380 46 18343016731562290864"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 53958, 10, -2 },
                  { 2795, 10, -2 },
                  { 335, 10, -2 },
                  { 87, 10, -2 },
                  { 4712, 10, -2 },
                  { 68, 10, -2 },
                  { -9, 10, -2 },
                  { -1791, 10, -2 },
                  { -219, 10, -2 },
                  { -86, 10, -1 },
                  { -24, 10, -2 },
                  { 67, 10, -2 },
                  { -6, 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 { 1128746, 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 { 306, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              4,
              141,
              54,
              67,
              68,
              76,
              37,
              118,
              26,
              51,
              79,
              110,
              136,
              10,
              133,
              75,
              130,
              100,
              34,
              123,
              87,
              102,
              11,
              85,
              64,
              38,
              32,
              153,
              111,
              131,
              127,
              58,
              74,
              21,
              50,
              89,
              42,
              39,
              9,
              56,
              20,
              94,
              47,
              119,
              145,
              148,
              35,
              129,
              83,
              46,
              135,
              30,
              88,
              134,
              19,
              125,
              73,
              62,
              112,
              120,
              45,
              49,
              1,
              61,
              93,
              43,
              132,
              106,
              23,
              16,
              92,
              157,
              96,
              33,
              101,
              91,
              155,
              29,
              41,
              63,
              12,
              104,
              90,
              6,
              116,
              72,
              80,
              27,
              149,
              107,
              99,
              52,
              143,
              14,
              150,
              114,
              152,
              137,
              65,
              142,
              8,
              126,
              40,
              97,
              147,
              113,
              82,
              70,
              124,
              115,
              151,
              144,
              25,
              69,
              109,
              81,
              84,
              17,
              140,
              57,
              121,
              139,
              22,
              128,
              95,
              98,
              156,
              7,
              53,
              5,
              24,
              154,
              36,
              55,
              31,
              117,
              48,
              59,
              138,
              71,
              86,
              66,
              122,
              2,
              105,
              77,
              60,
              15,
              108,
              18,
              3,
              103,
              44,
              13,
              78,
              28,
              146
            }
          }
        }
      }
    },
    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 -0.36",
          "10 0.27",
          "11 0.27",
          "12 0.41",
          "13 0.27",
          "14 -0.15",
          "15 0.09",
          "16 0.16",
          "17 -0.15",
          "18 0.54",
          "19 0.27",
          "2 -0.57",
          "20 0.12",
          "21 0.28",
          "22 0.08",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.27",
          "28 0.27",
          "3 -0.84",
          "4 -0.81",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.37",
          "48 0.15",
          "49 0.15",
          "5 -0.62",
          "50 0.15",
          "51 0.15",
          "6 -0.55",
          "7 -0.81",
          "8 0.37",
          "9 0.37"
        }
      },
      {
        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 { 92, 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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 4 cation",
          "1 6 donor",
          "1 7 cation",
          "3 3 5 12 cation",
          "6 20 22 23 24 25 26 rings",
          "6 3 4 8 9 10 11 rings",
          "6 5 12 14 15 16 17 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 2
    }
  }
}