PC-Compounds ::= {
  {
    id {
      id cid 54684114
    },
    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
      },
      element {
        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,
        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,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        12,
        14,
        14,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        13,
        38,
        10,
        16,
        7,
        8,
        10,
        16,
        20,
        37,
        21,
        43,
        44,
        9,
        14,
        12,
        26,
        27,
        13,
        15,
        11,
        13,
        16,
        17,
        28,
        29,
        18,
        30,
        19,
        31,
        32,
        33,
        34,
        19,
        35,
        36,
        21,
        22,
        23,
        24,
        39,
        25,
        40,
        25,
        41,
        42
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 36, 10, -4 },
              { 7118, 10, -4 },
              { -14891, 10, -4 },
              { 25344, 10, -4 },
              { -19655, 10, -4 },
              { -33651, 10, -4 },
              { 30502, 10, -4 },
              { 34488, 10, -4 },
              { 21788, 10, -4 },
              { 11871, 10, -4 },
              { 272, 10, -3 },
              { 38194, 10, -4 },
              { 7513, 10, -4 },
              { 44116, 10, -4 },
              { 26902, 10, -4 },
              { -11605, 10, -4 },
              { 26119, 10, -4 },
              { 49017, 10, -4 },
              { 4041, 10, -3 },
              { -33793, 10, -4 },
              { -40631, 10, -4 },
              { -40885, 10, -4 },
              { -5456, 10, -3 },
              { -54815, 10, -4 },
              { -61652, 10, -4 },
              { 43385, 10, -4 },
              { 29806, 10, -4 },
              { 4517, 10, -3 },
              { 43397, 10, -4 },
              { 51412, 10, -4 },
              { 20567, 10, -4 },
              { 29379, 10, -4 },
              { 20549, 10, -4 },
              { 19324, 10, -4 },
              { 5956, 10, -3 },
              { 44167, 10, -4 },
              { -1502, 10, -3 },
              { 4707, 10, -4 },
              { -36377, 10, -4 },
              { -60017, 10, -4 },
              { -60351, 10, -4 },
              { -72498, 10, -4 },
              { -38863, 10, -4 },
              { -23586, 10, -4 }
            },
            y {
              { -2251, 10, -3 },
              { 24664, 10, -4 },
              { 9685, 10, -4 },
              { 10926, 10, -4 },
              { -1152, 10, -4 },
              { -12421, 10, -4 },
              { -2301, 10, -4 },
              { 22273, 10, -4 },
              { -13244, 10, -4 },
              { 13374, 10, -4 },
              { 1537, 10, -4 },
              { 25247, 10, -4 },
              { -10955, 10, -4 },
              { -4651, 10, -4 },
              { -26272, 10, -4 },
              { 3878, 10, -4 },
              { 28835, 10, -4 },
              { -1762, 10, -3 },
              { -28438, 10, -4 },
              { -704, 10, -4 },
              { -6219, 10, -4 },
              { 5372, 10, -4 },
              { -5657, 10, -4 },
              { 5935, 10, -4 },
              { 419, 10, -4 },
              { 20512, 10, -4 },
              { 31206, 10, -4 },
              { 33708, 10, -4 },
              { 16909, 10, -4 },
              { 3339, 10, -4 },
              { -35082, 10, -4 },
              { 31821, 10, -4 },
              { 37194, 10, -4 },
              { 20334, 10, -4 },
              { -1924, 10, -3 },
              { -38553, 10, -4 },
              { -5615, 10, -4 },
              { -28703, 10, -4 },
              { 9872, 10, -4 },
              { -9914, 10, -4 },
              { 10663, 10, -4 },
              { 857, 10, -4 },
              { -16344, 10, -4 },
              { -13104, 10, -4 }
            },
            z {
              { 6472, 10, -4 },
              { 7193, 10, -4 },
              { 19948, 10, -4 },
              { 3103, 10, -4 },
              { -41, 10, -3 },
              { -22553, 10, -4 },
              { 15, 10, -2 },
              { 1913, 10, -4 },
              { 2656, 10, -4 },
              { 5767, 10, -4 },
              { 6936, 10, -4 },
              { -12567, 10, -4 },
              { 5494, 10, -4 },
              { -1209, 10, -4 },
              { 1077, 10, -4 },
              { 967, 10, -3 },
              { -21111, 10, -4 },
              { -2746, 10, -4 },
              { -1601, 10, -4 },
              { -1114, 10, -4 },
              { -11949, 10, -4 },
              { 9246, 10, -4 },
              { -12423, 10, -4 },
              { 8774, 10, -4 },
              { -2062, 10, -4 },
              { 8066, 10, -4 },
              { 6222, 10, -4 },
              { -12673, 10, -4 },
              { -17356, 10, -4 },
              { -1989, 10, -4 },
              { 17, 10, -2 },
              { -31128, 10, -4 },
              { -16764, 10, -4 },
              { -22253, 10, -4 },
              { -4789, 10, -4 },
              { -2815, 10, -4 },
              { -8264, 10, -4 },
              { 12328, 10, -4 },
              { 17971, 10, -4 },
              { -20806, 10, -4 },
              { 16834, 10, -4 },
              { -243, 10, -3 },
              { -30289, 10, -4 },
              { -22603, 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 "034269D200000001"
              },
              {
                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 { 925582, 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 { 50773, 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 {
                  "10693767 8 18202011989089081110",
                  "11578080 2 17459773581750152086",
                  "11796584 16 16702302399187519957",
                  "12107183 9 17769382613110870081",
                  "12236239 1 17989205923925910835",
                  "12403259 415 17167864166793307145",
                  "12616971 3 18272939301999511387",
                  "12788726 201 17489321771377856881",
                  "13167823 11 18131066035249496451",
                  "13726171 33 16628285574134197113",
                  "13782708 43 17603312557304078499",
                  "13836976 161 18412265047331569742",
                  "15081414 286 18041002877054825813",
                  "15183329 4 17561088016757802213",
                  "15537594 2 17988083417417921079",
                  "17357779 13 17968095270491932444",
                  "17492 54 18115329821044136734",
                  "17818456 19 17843973533141801969",
                  "17844677 252 18260551087431088565",
                  "1813 80 18196944274912651782",
                  "200 152 18201999893833148299",
                  "20511986 3 17988910167982578249",
                  "20554085 129 17915731184645564920",
                  "20612939 158 18409730664365615321",
                  "20645477 70 18261115188018793136",
                  "21033648 29 17240755177754939175",
                  "21033650 10 16485877764112036867",
                  "21267235 1 18201163161126302091",
                  "21709351 56 18336265622424525877",
                  "221357 26 18335976476847260213",
                  "22149856 69 18339095894899929227",
                  "23557571 272 15051461457177912480",
                  "23559900 14 18410011057021364266",
                  "25147074 1 18129679507699654048",
                  "3004659 81 18201717327702739479",
                  "341906 21 14490464284010905631",
                  "34797466 226 16515699835541534007",
                  "46194498 28 18040714774858499349",
                  "463206 1 18271522086787103327",
                  "474 4 18260830448645546928",
                  "5281201 14 18114177506313106637",
                  "633830 44 18040994038438735577",
                  "7164475 11 18341052904542168104",
                  "7471813 234 18342738469010426240",
                  "960060 61 18412829100727582708",
                  "9981440 41 17264666488767958641"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 48194, 10, -2 },
                  { 1249, 10, -2 },
                  { 295, 10, -2 },
                  { 146, 10, -2 },
                  { 1477, 10, -2 },
                  { 56, 10, -2 },
                  { 53, 10, -2 },
                  { -177, 10, -2 },
                  { 306, 10, -2 },
                  { -565, 10, -2 },
                  { 82, 10, -2 },
                  { 108, 10, -2 },
                  { 56, 10, -2 },
                  { -16, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1046644, 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 { 261, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              23,
              31,
              25,
              27,
              30,
              2,
              12,
              5,
              28,
              18,
              11,
              20,
              22,
              8,
              29,
              32,
              7,
              24,
              16,
              3,
              10,
              21,
              6,
              17,
              9,
              4,
              15,
              26,
              14,
              19,
              13
            }
          }
        }
      }
    },
    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 {
          "35",
          "1 -0.53",
          "10 0.62",
          "11 0.03",
          "13 0.05",
          "14 -0.15",
          "15 -0.15",
          "16 0.62",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.12",
          "21 0.1",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.37",
          "38 0.45",
          "39 0.15",
          "4 -0.48",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.4",
          "44 0.4",
          "5 -0.55",
          "6 -0.9",
          "7 0.12",
          "8 0.3",
          "9 0.03"
        }
      },
      {
        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 { 5, 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 1 donor",
          "1 17 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 donor",
          "1 6 cation",
          "1 6 donor",
          "6 20 21 22 23 24 25 rings",
          "6 4 7 9 10 11 13 rings",
          "6 7 9 14 15 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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 7
    }
  }
}