PC-Compounds ::= {
  {
    id {
      id cid 60388317
    },
    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
      },
      element {
        s,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        27,
        27,
        28
      },
      aid2 {
        12,
        19,
        18,
        15,
        16,
        18,
        19,
        41,
        6,
        12,
        19,
        26,
        28,
        9,
        10,
        11,
        29,
        12,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        14,
        15,
        20,
        17,
        18,
        21,
        17,
        22,
        38,
        23,
        39,
        24,
        40,
        25,
        26,
        24,
        42,
        43,
        27,
        44,
        45,
        28,
        46,
        47
      },
      order {
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 34477, 10, -4 },
              { 6593, 10, -4 },
              { -36527, 10, -4 },
              { 1256, 10, -3 },
              { 4702, 10, -3 },
              { 33952, 10, -4 },
              { -56789, 10, -4 },
              { 73197, 10, -4 },
              { 61372, 10, -4 },
              { 86029, 10, -4 },
              { 70065, 10, -4 },
              { 48652, 10, -4 },
              { -16686, 10, -4 },
              { -10145, 10, -4 },
              { -30057, 10, -4 },
              { -29856, 10, -4 },
              { -16785, 10, -4 },
              { 3678, 10, -4 },
              { 26368, 10, -4 },
              { -10241, 10, -4 },
              { -3655, 10, -3 },
              { -37477, 10, -4 },
              { -16974, 10, -4 },
              { -30145, 10, -4 },
              { -33292, 10, -4 },
              { -49191, 10, -4 },
              { -40841, 10, -4 },
              { -52405, 10, -4 },
              { 74949, 10, -4 },
              { 60091, 10, -4 },
              { 64214, 10, -4 },
              { 94443, 10, -4 },
              { 88611, 10, -4 },
              { 84912, 10, -4 },
              { 78611, 10, -4 },
              { 61532, 10, -4 },
              { 67762, 10, -4 },
              { -11906, 10, -4 },
              { 87, 10, -4 },
              { -46871, 10, -4 },
              { 8971, 10, -4 },
              { -11955, 10, -4 },
              { -35473, 10, -4 },
              { -24209, 10, -4 },
              { -53006, 10, -4 },
              { -37779, 10, -4 },
              { -58648, 10, -4 }
            },
            y {
              { -12244, 10, -4 },
              { 15002, 10, -4 },
              { 7109, 10, -4 },
              { 366, 10, -4 },
              { -1246, 10, -4 },
              { 3198, 10, -4 },
              { -2878, 10, -3 },
              { -6034, 10, -4 },
              { -15812, 10, -4 },
              { -13714, 10, -4 },
              { 3798, 10, -4 },
              { -9358, 10, -4 },
              { 20006, 10, -4 },
              { 8346, 10, -4 },
              { 18916, 10, -4 },
              { -3908, 10, -4 },
              { -3834, 10, -4 },
              { 8331, 10, -4 },
              { -1787, 10, -4 },
              { 32494, 10, -4 },
              { 30503, 10, -4 },
              { -16157, 10, -4 },
              { 43919, 10, -4 },
              { 42918, 10, -4 },
              { -26884, 10, -4 },
              { -17598, 10, -4 },
              { -38556, 10, -4 },
              { -38994, 10, -4 },
              { -224, 10, -4 },
              { -22115, 10, -4 },
              { -22653, 10, -4 },
              { -6842, 10, -4 },
              { -20563, 10, -4 },
              { -19608, 10, -4 },
              { 10387, 10, -4 },
              { 10183, 10, -4 },
              { -148, 10, -3 },
              { -12952, 10, -4 },
              { 33657, 10, -4 },
              { 29985, 10, -4 },
              { -4646, 10, -4 },
              { 53547, 10, -4 },
              { 5178, 10, -3 },
              { -26323, 10, -4 },
              { -9624, 10, -4 },
              { -47039, 10, -4 },
              { -47868, 10, -4 }
            },
            z {
              { 6882, 10, -4 },
              { -19063, 10, -4 },
              { 4414, 10, -4 },
              { -1719, 10, -4 },
              { -12567, 10, -4 },
              { -13562, 10, -4 },
              { -6435, 10, -4 },
              { 3993, 10, -4 },
              { 1478, 10, -4 },
              { 7253, 10, -4 },
              { 15301, 10, -4 },
              { -2335, 10, -4 },
              { -14, 10, -3 },
              { -4341, 10, -4 },
              { 4219, 10, -4 },
              { 277, 10, -4 },
              { -4152, 10, -4 },
              { -9038, 10, -4 },
              { -4034, 10, -4 },
              { -211, 10, -4 },
              { 8393, 10, -4 },
              { 79, 10, -3 },
              { 4016, 10, -4 },
              { 8323, 10, -4 },
              { 8587, 10, -4 },
              { -6469, 10, -4 },
              { 8881, 10, -4 },
              { 126, 10, -3 },
              { -5155, 10, -4 },
              { 10378, 10, -4 },
              { -663, 10, -3 },
              { 8636, 10, -4 },
              { -891, 10, -4 },
              { 16417, 10, -4 },
              { 17181, 10, -4 },
              { 12803, 10, -4 },
              { 24618, 10, -4 },
              { -7477, 10, -4 },
              { -3375, 10, -4 },
              { 11814, 10, -4 },
              { 6375, 10, -4 },
              { 398, 10, -3 },
              { 11646, 10, -4 },
              { 14536, 10, -4 },
              { -12784, 10, -4 },
              { 14894, 10, -4 },
              { 1147, 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 "039973DD00000001"
              },
              {
                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 { 78444, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 50779, 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 {
                  "10100884 174 18189048850024868570",
                  "10319926 262 18270668780761077760",
                  "10411042 1 18339923848387789427",
                  "10816530 145 18058738987347959705",
                  "1100329 8 18411429427817916465",
                  "12144600 37 18342741764094809286",
                  "12523318 42 18342177739285824720",
                  "12616971 3 17386021524640914940",
                  "12760667 363 18335983159869548871",
                  "12788726 201 18265350545268915823",
                  "13140716 1 18199766889492948761",
                  "13540713 5 18116173184347882732",
                  "13631057 29 18408318891493878738",
                  "13782708 43 17917440800408856886",
                  "13955234 65 17333099019492747027",
                  "14068700 675 18334294318113357943",
                  "14659021 117 18408038511532998659",
                  "14844126 61 18335991891563870905",
                  "14849402 71 18187655713490293964",
                  "14866123 147 18411428298151444219",
                  "15042514 8 18339935844273534749",
                  "15183329 4 11386353821836334766",
                  "15250474 111 18260834774147372342",
                  "15348495 7 18271240518302027856",
                  "15439362 3 8718012862093482304",
                  "15876981 60 18408047307536850189",
                  "16087824 20 18339925897799742337",
                  "16992752 21 18339091492083306942",
                  "17686467 74 18337103571266869968",
                  "17780758 139 18335983086464162572",
                  "17980427 26 16972231073746774125",
                  "19611394 137 18272930523128972368",
                  "20028762 73 18187080672839976138",
                  "21033648 29 17416663792921021456",
                  "21136928 126 16611098188996508094",
                  "21315759 148 18201721722324812526",
                  "21796203 349 17832177126454123915",
                  "22956985 138 18051128395799429201",
                  "23559900 14 18122056770553368523",
                  "249057 25 17967541177520484204",
                  "255183 313 18196956383064009785",
                  "2747138 104 18340484569300624802",
                  "3004659 81 17749663099146709166",
                  "312425 54 18265894662645111026",
                  "3418910 222 18337957904671372448",
                  "3504750 166 18116425939447366398",
                  "3663271 9 18336541622161823434",
                  "397830 11 18201996643270567512",
                  "4073 2 18339646617007754166",
                  "4144715 1 18128825136521835464",
                  "4409770 3 18335421219750231629",
                  "4616759 239 18129933465516751336",
                  "463206 1 18120098539938929571",
                  "5028188 123 18336838490586510622",
                  "5104073 3 18272377498533781240",
                  "5364581 5 18343577473977206920",
                  "57035037 87 15626230096685727483",
                  "5924683 9 18410014312268658709",
                  "5969126 39 18272922843505491703",
                  "6673363 416 18269287906227602796",
                  "6691757 9 18269278963408963737",
                  "6698420 124 17556311557188490433",
                  "77188 2 18268149954077686845",
                  "7970288 3 18266742557355852551",
                  "9896288 288 18342177709379711822",
                  "9981440 41 17833001442621851521"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 5493, 10, -1 },
                  { 1803, 10, -2 },
                  { 531, 10, -2 },
                  { 114, 10, -2 },
                  { 4307, 10, -2 },
                  { 227, 10, -2 },
                  { -15, 10, -2 },
                  { -1504, 10, -2 },
                  { 443, 10, -2 },
                  { -1292, 10, -2 },
                  { 157, 10, -2 },
                  { 72, 10, -2 },
                  { 16, 10, -2 },
                  { -83, 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 { 1189688, 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 { 3039, 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,
              69,
              54,
              6,
              52,
              50,
              81,
              55,
              91,
              95,
              94,
              72,
              53,
              92,
              74,
              38,
              13,
              27,
              99,
              70,
              82,
              41,
              39,
              86,
              78,
              47,
              34,
              36,
              58,
              73,
              68,
              17,
              76,
              80,
              64,
              83,
              24,
              93,
              43,
              96,
              88,
              77,
              79,
              26,
              40,
              31,
              11,
              5,
              71,
              66,
              65,
              46,
              98,
              12,
              100,
              89,
              87,
              49,
              8,
              10,
              7,
              90,
              44,
              60,
              42,
              22,
              28,
              25,
              16,
              56,
              85,
              75,
              35,
              59,
              62,
              29,
              21,
              97,
              9,
              67,
              84,
              45,
              33,
              32,
              20,
              63,
              51,
              57,
              61,
              2,
              18,
              30,
              37,
              15,
              4,
              19,
              14,
              23,
              48,
              3
            }
          }
        }
      }
    },
    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 {
          "33",
          "1 -0.08",
          "12 0.2",
          "14 0.09",
          "15 0.31",
          "16 0.31",
          "17 -0.15",
          "18 0.54",
          "19 0.44",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.16",
          "27 -0.15",
          "28 0.16",
          "3 -0.62",
          "38 0.15",
          "39 0.15",
          "4 -0.49",
          "40 0.15",
          "41 0.37",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.34",
          "6 -0.34",
          "7 -0.62",
          "9 0.18"
        }
      },
      {
        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 { 6, 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 {
          "10",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 7 acceptor",
          "3 8 10 11 hydrophobe",
          "5 1 5 6 12 19 rings",
          "6 13 15 20 21 23 24 rings",
          "6 3 13 14 15 16 17 rings",
          "6 7 22 25 26 27 28 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 3
    }
  }
}