PC-Compounds ::= {
  {
    id {
      id cid 53383108
    },
    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
      },
      element {
        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,
        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,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        11,
        11,
        12,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29
      },
      aid2 {
        10,
        12,
        9,
        11,
        12,
        10,
        14,
        36,
        13,
        15,
        7,
        8,
        9,
        30,
        8,
        31,
        32,
        33,
        34,
        10,
        35,
        13,
        16,
        15,
        18,
        17,
        37,
        38,
        19,
        20,
        39,
        21,
        40,
        41,
        22,
        42,
        24,
        25,
        22,
        43,
        23,
        44,
        45,
        46,
        26,
        47,
        48,
        27,
        49,
        28,
        50,
        51,
        52,
        53,
        29,
        54,
        29,
        55,
        56
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 3,
        top 6,
        bottom 10,
        below 35,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 18979, 10, -4 },
              { -3541, 10, -4 },
              { 1262, 10, -3 },
              { 18236, 10, -4 },
              { -8132, 10, -4 },
              { 24886, 10, -4 },
              { 38639, 10, -4 },
              { 2947, 10, -3 },
              { 2336, 10, -3 },
              { 19832, 10, -4 },
              { 15497, 10, -4 },
              { -25, 10, -3 },
              { 5015, 10, -4 },
              { 15329, 10, -4 },
              { -10931, 10, -4 },
              { 28413, 10, -4 },
              { 32, 10, -3 },
              { 756, 10, -3 },
              { -25053, 10, -4 },
              { 3083, 10, -3 },
              { -6491, 10, -4 },
              { 20405, 10, -4 },
              { -21596, 10, -4 },
              { -31492, 10, -4 },
              { -31908, 10, -4 },
              { -28363, 10, -4 },
              { -44787, 10, -4 },
              { -45203, 10, -4 },
              { -51642, 10, -4 },
              { 1762, 10, -3 },
              { 40485, 10, -4 },
              { 4721, 10, -3 },
              { 31938, 10, -4 },
              { 25147, 10, -4 },
              { 33033, 10, -4 },
              { 19264, 10, -4 },
              { 19978, 10, -4 },
              { 1995, 10, -3 },
              { 37125, 10, -4 },
              { -4103, 10, -4 },
              { -1437, 10, -4 },
              { -54, 10, -3 },
              { 40865, 10, -4 },
              { -4633, 10, -4 },
              { -2259, 10, -4 },
              { 22255, 10, -4 },
              { -23633, 10, -4 },
              { -25965, 10, -4 },
              { -26211, 10, -4 },
              { -26999, 10, -4 },
              { -39148, 10, -4 },
              { -24473, 10, -4 },
              { -26763, 10, -4 },
              { -4979, 10, -3 },
              { -50539, 10, -4 },
              { -61992, 10, -4 }
            },
            y {
              { -23942, 10, -4 },
              { -88, 10, -3 },
              { 4185, 10, -4 },
              { -22639, 10, -4 },
              { 17509, 10, -4 },
              { 2901, 10, -4 },
              { 575, 10, -3 },
              { 17085, 10, -4 },
              { -2659, 10, -4 },
              { -17449, 10, -4 },
              { 11234, 10, -4 },
              { 4078, 10, -4 },
              { 17882, 10, -4 },
              { -36572, 10, -4 },
              { 11001, 10, -4 },
              { 11864, 10, -4 },
              { -39185, 10, -4 },
              { 25066, 10, -4 },
              { 10472, 10, -4 },
              { 19041, 10, -4 },
              { -30997, 10, -4 },
              { 25657, 10, -4 },
              { -33328, 10, -4 },
              { -183, 10, -3 },
              { 22277, 10, -4 },
              { -25458, 10, -4 },
              { -2326, 10, -4 },
              { 21782, 10, -4 },
              { 9481, 10, -4 },
              { -736, 10, -4 },
              { 3865, 10, -4 },
              { 4028, 10, -4 },
              { 22937, 10, -4 },
              { 22816, 10, -4 },
              { -2246, 10, -4 },
              { -16513, 10, -4 },
              { -42674, 10, -4 },
              { -39213, 10, -4 },
              { 7089, 10, -4 },
              { -36669, 10, -4 },
              { -49871, 10, -4 },
              { 3024, 10, -3 },
              { 19468, 10, -4 },
              { -20294, 10, -4 },
              { -33692, 10, -4 },
              { 31246, 10, -4 },
              { -43998, 10, -4 },
              { -30633, 10, -4 },
              { -11065, 10, -4 },
              { 31926, 10, -4 },
              { -27318, 10, -4 },
              { -28366, 10, -4 },
              { -14705, 10, -4 },
              { -11907, 10, -4 },
              { 30974, 10, -4 },
              { 9095, 10, -4 }
            },
            z {
              { 20907, 10, -4 },
              { 1923, 10, -3 },
              { 3201, 10, -4 },
              { -2263, 10, -4 },
              { -10523, 10, -4 },
              { 24135, 10, -4 },
              { 29418, 10, -4 },
              { 25866, 10, -4 },
              { 10309, 10, -4 },
              { 105, 10, -2 },
              { -8805, 10, -4 },
              { 8518, 10, -4 },
              { -15265, 10, -4 },
              { -4754, 10, -4 },
              { 312, 10, -4 },
              { -14283, 10, -4 },
              { -5118, 10, -4 },
              { -27035, 10, -4 },
              { 4748, 10, -4 },
              { -2601, 10, -3 },
              { -16084, 10, -4 },
              { -32388, 10, -4 },
              { -16199, 10, -4 },
              { 6082, 10, -4 },
              { 7606, 10, -4 },
              { -27309, 10, -4 },
              { 10274, 10, -4 },
              { 11799, 10, -4 },
              { 13132, 10, -4 },
              { 31302, 10, -4 },
              { 39925, 10, -4 },
              { 23026, 10, -4 },
              { 17095, 10, -4 },
              { 33978, 10, -4 },
              { 5359, 10, -4 },
              { -10294, 10, -4 },
              { 3063, 10, -4 },
              { -14324, 10, -4 },
              { -10004, 10, -4 },
              { 4601, 10, -4 },
              { -6822, 10, -4 },
              { -3213, 10, -3 },
              { -30146, 10, -4 },
              { -14607, 10, -4 },
              { -25838, 10, -4 },
              { -41511, 10, -4 },
              { -17709, 10, -4 },
              { -654, 10, -3 },
              { 3988, 10, -4 },
              { 6642, 10, -4 },
              { -27241, 10, -4 },
              { -37118, 10, -4 },
              { -26023, 10, -4 },
              { 11333, 10, -4 },
              { 14034, 10, -4 },
              { 16403, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "032E8FC400000001"
              },
              {
                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 { 800658, 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 { 40625, 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 {
                  "10064457 181 18130777928373971043",
                  "11421498 54 17910152107035701273",
                  "12156800 1 17985833863450047806",
                  "12553582 1 17169272542146038089",
                  "12788726 201 17399255520795376879",
                  "13009979 54 17760062405034988522",
                  "13140716 1 16735824395358098004",
                  "13583140 156 17700962259135485497",
                  "13911987 19 16901268623708504066",
                  "14114206 34 17764873885451076879",
                  "14863182 85 18411706469311737313",
                  "15324884 4 17830154827805728884",
                  "15420108 30 18262796405823288572",
                  "15664445 248 17608673625286426107",
                  "17974551 9 15902619543357942483",
                  "17980427 23 18042110115502431288",
                  "1813 80 17609799503802802417",
                  "18681886 176 18263945360998356276",
                  "20600515 1 16758338674289772127",
                  "21330990 113 14807447584813766432",
                  "21421861 104 17313961722526306849",
                  "21860390 5 17749971980514847269",
                  "22149856 69 18270137721515174065",
                  "23419403 2 17547273524373566956",
                  "23559900 14 18123764058402357097",
                  "25222932 49 17416946466140619349",
                  "3052486 1 18126846238302455679",
                  "3380486 145 17900502793253861680",
                  "3493558 16 12769008771481875995",
                  "394222 165 17605575433390266816",
                  "469060 322 17174002770339314154",
                  "59444896 2 17681828841509839780",
                  "6443956 14 17338724756002924371",
                  "9841814 1 17023194768585264593"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 57012, 10, -2 },
                  { 715, 10, -2 },
                  { 451, 10, -2 },
                  { 345, 10, -2 },
                  { 76, 10, -1 },
                  { 559, 10, -2 },
                  { -106, 10, -2 },
                  { -389, 10, -2 },
                  { 347, 10, -2 },
                  { 94, 10, -2 },
                  { -249, 10, -2 },
                  { -356, 10, -2 },
                  { -162, 10, -2 },
                  { -313, 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 { 1218052, 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 { 3143, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              55,
              66,
              9,
              53,
              38,
              67,
              34,
              50,
              23,
              57,
              64,
              44,
              77,
              52,
              73,
              22,
              45,
              36,
              51,
              19,
              5,
              29,
              60,
              15,
              54,
              10,
              71,
              69,
              3,
              56,
              74,
              41,
              7,
              68,
              28,
              24,
              70,
              72,
              35,
              13,
              4,
              46,
              75,
              31,
              32,
              14,
              78,
              62,
              40,
              63,
              30,
              2,
              39,
              42,
              43,
              61,
              27,
              48,
              65,
              25,
              33,
              49,
              16,
              79,
              26,
              59,
              8,
              37,
              20,
              47,
              6,
              12,
              58,
              17,
              11,
              21,
              76,
              18
            }
          }
        }
      }
    },
    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 -0.57",
          "10 0.57",
          "11 0.12",
          "12 0.63",
          "13 0.18",
          "14 0.3",
          "15 0.36",
          "16 -0.15",
          "18 -0.15",
          "19 0.09",
          "2 -0.57",
          "20 -0.15",
          "22 -0.15",
          "24 -0.15",
          "25 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.48",
          "30 0.1",
          "31 0.1",
          "32 0.1",
          "33 0.1",
          "34 0.1",
          "36 0.37",
          "39 0.15",
          "4 -0.73",
          "42 0.15",
          "43 0.15",
          "46 0.15",
          "49 0.15",
          "5 -0.63",
          "50 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "6 -0.19",
          "7 -0.2",
          "8 -0.2",
          "9 0.46"
        }
      },
      {
        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 { 96, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 26 hydrophobe",
          "1 4 donor",
          "1 5 acceptor",
          "6 11 13 16 18 20 22 rings",
          "6 19 24 25 27 28 29 rings",
          "6 3 5 11 12 13 15 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}