PC-Compounds ::= {
  {
    id {
      id cid 71322488
    },
    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
      },
      element {
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22
      },
      aid2 {
        5,
        7,
        23,
        24,
        8,
        9,
        10,
        6,
        8,
        12,
        25,
        26,
        9,
        11,
        27,
        28,
        13,
        14,
        15,
        16,
        23,
        24,
        29,
        17,
        30,
        18,
        31,
        19,
        32,
        20,
        33,
        21,
        34,
        21,
        35,
        22,
        36,
        22,
        37,
        38,
        39
      },
      order {
        double,
        single,
        triple,
        triple,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 12214, 10, -4 },
              { 33758, 10, -4 },
              { 30492, 10, -4 },
              { -15448, 10, -4 },
              { 5104, 10, -4 },
              { 12778, 10, -4 },
              { 5218, 10, -4 },
              { -8601, 10, -4 },
              { -8481, 10, -4 },
              { -29766, 10, -4 },
              { 13108, 10, -4 },
              { 18074, 10, -4 },
              { -3585, 10, -3 },
              { -37484, 10, -4 },
              { 10432, 10, -4 },
              { 23409, 10, -4 },
              { -49654, 10, -4 },
              { -51287, 10, -4 },
              { 18056, 10, -4 },
              { 31033, 10, -4 },
              { -57372, 10, -4 },
              { 28357, 10, -4 },
              { 2687, 10, -3 },
              { 25041, 10, -4 },
              { 6562, 10, -4 },
              { 21212, 10, -4 },
              { -13576, 10, -4 },
              { -13329, 10, -4 },
              { 9495, 10, -4 },
              { -30215, 10, -4 },
              { -33231, 10, -4 },
              { 2484, 10, -4 },
              { 25619, 10, -4 },
              { -5439, 10, -3 },
              { -57312, 10, -4 },
              { 15982, 10, -4 },
              { 39048, 10, -4 },
              { -6812, 10, -3 },
              { 34294, 10, -4 }
            },
            y {
              { -226, 10, -4 },
              { -16923, 10, -4 },
              { -53716, 10, -4 },
              { -893, 10, -4 },
              { -11654, 10, -4 },
              { -23921, 10, -4 },
              { 10861, 10, -4 },
              { -12512, 10, -4 },
              { 11058, 10, -4 },
              { -1236, 10, -4 },
              { 22877, 10, -4 },
              { -31933, 10, -4 },
              { -1285, 10, -3 },
              { 10043, 10, -4 },
              { 33895, 10, -4 },
              { 23471, 10, -4 },
              { -13183, 10, -4 },
              { 9711, 10, -4 },
              { 45507, 10, -4 },
              { 35082, 10, -4 },
              { -1903, 10, -4 },
              { 46101, 10, -4 },
              { -23538, 10, -4 },
              { -44118, 10, -4 },
              { -30422, 10, -4 },
              { -20949, 10, -4 },
              { -22041, 10, -4 },
              { 20306, 10, -4 },
              { -35002, 10, -4 },
              { -21771, 10, -4 },
              { 19204, 10, -4 },
              { 33623, 10, -4 },
              { 15, 10, -1 },
              { -22201, 10, -4 },
              { 1847, 10, -3 },
              { 54083, 10, -4 },
              { 35549, 10, -4 },
              { -2161, 10, -4 },
              { 55141, 10, -4 }
            },
            z {
              { -5713, 10, -4 },
              { 16489, 10, -4 },
              { -6621, 10, -4 },
              { -1743, 10, -4 },
              { -6991, 10, -4 },
              { -10633, 10, -4 },
              { -241, 10, -3 },
              { -5132, 10, -4 },
              { -336, 10, -4 },
              { 309, 10, -4 },
              { -1102, 10, -4 },
              { 1531, 10, -4 },
              { 5072, 10, -4 },
              { -2472, 10, -4 },
              { -9226, 10, -4 },
              { 8284, 10, -4 },
              { 7052, 10, -4 },
              { -491, 10, -4 },
              { -7965, 10, -4 },
              { 9547, 10, -4 },
              { 427, 10, -3 },
              { 1422, 10, -4 },
              { 9895, 10, -4 },
              { -3035, 10, -4 },
              { -16946, 10, -4 },
              { -17038, 10, -4 },
              { -6613, 10, -4 },
              { 264, 10, -3 },
              { 7659, 10, -4 },
              { 7662, 10, -4 },
              { -648, 10, -3 },
              { -16644, 10, -4 },
              { 14736, 10, -4 },
              { 10823, 10, -4 },
              { -2718, 10, -4 },
              { -14298, 10, -4 },
              { 16862, 10, -4 },
              { 5812, 10, -4 },
              { 2405, 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 "04404B7800000001"
              },
              {
                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 { 704813, 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 { 30448, 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 {
                  "10074138 170 16965735180159940160",
                  "10411042 1 18050853221613497367",
                  "1100329 8 18267582588849840850",
                  "11056379 131 17331414064519877118",
                  "11578080 2 17024009489557844957",
                  "12549972 3 17823440261425787409",
                  "12788726 201 17396708583936110947",
                  "12839892 36 18049154768379997779",
                  "13140716 1 18268994369694652110",
                  "13540713 4 18186804674109045663",
                  "13690498 29 17481147800264320886",
                  "13785724 45 18125447406108808451",
                  "138480 1 18338801104522000887",
                  "13955234 65 18339655511483753627",
                  "14178342 30 17186702357384929808",
                  "14790565 3 18050568748448426868",
                  "14856354 85 16155664903456432104",
                  "14955137 171 18410576171949681502",
                  "15042514 8 16969709373365076478",
                  "15230672 131 18120662590152870676",
                  "15664445 248 18341344305657187814",
                  "15927050 60 17978793738295828574",
                  "18785283 64 18336262426699760825",
                  "20600515 1 17769381521888463497",
                  "21033648 29 17414690113398357067",
                  "21049683 271 18262818288506724900",
                  "21120745 212 17764614026918029542",
                  "21796203 349 17907340656104470059",
                  "23366157 5 18334018306698947061",
                  "23419403 2 17896856820953392548",
                  "23559900 14 18337952295200457867",
                  "249057 25 17247549988476650622",
                  "283562 15 17613728011325397346",
                  "3091708 16 9071882974100065732",
                  "394222 165 18200888382119319339",
                  "4409770 3 17181940943449395805",
                  "5104073 3 18336558179260619979",
                  "5385378 56 18340496646516812377",
                  "58807428 26 18195798802808147032",
                  "59755656 520 17981043338343038332",
                  "6442390 28 17978522158396351301",
                  "6679774 75 18115579491793607666",
                  "67856867 119 18411976992855078691",
                  "77188 2 18194969538911850022",
                  "7808743 9 17330277676108121101",
                  "79837 15 17689152730831354082",
                  "81228 2 17478060358374058357",
                  "9841814 1 18336838493741981411",
                  "9981440 41 18049161365465446113"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 47897, 10, -2 },
                  { 873, 10, -2 },
                  { 711, 10, -2 },
                  { 103, 10, -2 },
                  { 149, 10, -1 },
                  { 601, 10, -2 },
                  { 14, 10, -2 },
                  { -472, 10, -2 },
                  { 251, 10, -2 },
                  { -1269, 10, -2 },
                  { -11, 10, -1 },
                  { -63, 10, -2 },
                  { 18, 10, -2 },
                  { 16, 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 { 1046148, 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 { 2554, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              16,
              22,
              20,
              12,
              17,
              9,
              19,
              15,
              5,
              14,
              13,
              11,
              21,
              3,
              6,
              18,
              7,
              23,
              10,
              2,
              8,
              4
            }
          }
        }
      }
    },
    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 -0.62",
          "12 0.4",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.56",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.36",
          "24 0.36",
          "27 0.15",
          "28 0.15",
          "3 -0.56",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "5 0.17",
          "6 0.14",
          "7 0.31",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        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 { 4, 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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "6 1 4 5 7 8 9 rings",
          "6 10 13 14 17 18 21 rings",
          "6 11 15 16 19 20 22 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 2
    }
  }
}