PC-Compounds ::= {
  {
    id {
      id cid 704076
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18
      },
      aid2 {
        10,
        11,
        19,
        31,
        19,
        6,
        12,
        13,
        26,
        8,
        9,
        20,
        21,
        10,
        22,
        23,
        11,
        24,
        25,
        12,
        12,
        14,
        15,
        17,
        27,
        18,
        28,
        17,
        18,
        19,
        29,
        30
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 19013, 10, -4 },
              { 32194, 10, -4 },
              { -57584, 10, -4 },
              { -56297, 10, -4 },
              { 13233, 10, -4 },
              { 4742, 10, -4 },
              { 52122, 10, -4 },
              { 42034, 10, -4 },
              { 4907, 10, -3 },
              { 28038, 10, -4 },
              { 35416, 10, -4 },
              { 25091, 10, -4 },
              { -9012, 10, -4 },
              { -14077, 10, -4 },
              { -17745, 10, -4 },
              { -36414, 10, -4 },
              { -27745, 10, -4 },
              { -31413, 10, -4 },
              { -50665, 10, -4 },
              { 52046, 10, -4 },
              { 62194, 10, -4 },
              { 42224, 10, -4 },
              { 44523, 10, -4 },
              { 56492, 10, -4 },
              { 49458, 10, -4 },
              { 7605, 10, -4 },
              { -7622, 10, -4 },
              { -13976, 10, -4 },
              { -31453, 10, -4 },
              { -37791, 10, -4 },
              { -67193, 10, -4 }
            },
            y {
              { 20118, 10, -4 },
              { -24941, 10, -4 },
              { 8989, 10, -4 },
              { -13303, 10, -4 },
              { -583, 10, -3 },
              { 4592, 10, -4 },
              { 5247, 10, -4 },
              { 15023, 10, -4 },
              { -9127, 10, -4 },
              { 11914, 10, -4 },
              { -13375, 10, -4 },
              { -2504, 10, -4 },
              { 2786, 10, -4 },
              { -9921, 10, -4 },
              { 13679, 10, -4 },
              { -815, 10, -4 },
              { -11717, 10, -4 },
              { 11882, 10, -4 },
              { -2696, 10, -4 },
              { 6069, 10, -4 },
              { 7919, 10, -4 },
              { 14647, 10, -4 },
              { 252, 10, -2 },
              { -15825, 10, -4 },
              { -10256, 10, -4 },
              { 13405, 10, -4 },
              { -1864, 10, -3 },
              { 2363, 10, -3 },
              { -21687, 10, -4 },
              { 20649, 10, -4 },
              { 7694, 10, -4 }
            },
            z {
              { -1188, 10, -4 },
              { 2362, 10, -4 },
              { -1621, 10, -4 },
              { -5343, 10, -4 },
              { 5175, 10, -4 },
              { 5882, 10, -4 },
              { -534, 10, -4 },
              { -645, 10, -3 },
              { -4587, 10, -4 },
              { -1869, 10, -4 },
              { 115, 10, -4 },
              { 1268, 10, -4 },
              { 3727, 10, -4 },
              { 831, 10, -4 },
              { 4474, 10, -4 },
              { -539, 10, -4 },
              { -1298, 10, -4 },
              { 2345, 10, -4 },
              { -2749, 10, -4 },
              { 1041, 10, -3 },
              { -3926, 10, -4 },
              { -17393, 10, -4 },
              { -3263, 10, -4 },
              { -119, 10, -4 },
              { -15473, 10, -4 },
              { 9988, 10, -4 },
              { 163, 10, -4 },
              { 6711, 10, -4 },
              { -3533, 10, -4 },
              { 3032, 10, -4 },
              { -3114, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "000ABE4C00000001"
              },
              {
                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 { 613406, 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 { 45745, 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 {
                  "10595046 47 18411982468316148717",
                  "10616163 171 18342459300041270166",
                  "10968037 39 18413390955590723133",
                  "11089746 13 12396301490696152198",
                  "11471102 20 18335423478485907872",
                  "12107183 9 17691691086552172297",
                  "12236239 1 18272371970636245796",
                  "12788726 201 17703801288209895513",
                  "13167823 11 18343019982209124463",
                  "13533116 47 18342737399146825034",
                  "14528608 73 18409171034464112100",
                  "14576447 43 18412263926466288142",
                  "15183329 4 18409446956164341837",
                  "15196674 1 18411419488318983877",
                  "15242433 33 18412263947498155943",
                  "17834072 33 18411699902275183807",
                  "18186145 218 17676479566794568227",
                  "18681886 176 18273212011243506306",
                  "200 152 18202001036273213281",
                  "20369508 70 17846493759905610584",
                  "20612939 158 18260275157288812084",
                  "20645477 70 18412829058237034110",
                  "21267235 1 18412554193024892806",
                  "221357 26 18335698325837866997",
                  "22289505 5 18333725797793380980",
                  "23402539 116 18272929423601448565",
                  "23402655 69 18409732876294865340",
                  "23559900 14 18340762740640421753",
                  "2871803 45 18334860502683470574",
                  "29717793 49 18060143111346587012",
                  "300161 21 18412820296028619656",
                  "3004659 81 18409449159503572594",
                  "34797466 226 16916792928933299512",
                  "3545911 37 18408324405988936176",
                  "4214541 1 18411983524936242753",
                  "465052 167 17845939627504178287",
                  "474 4 17749958872554468236",
                  "5104073 3 18412546487626529585",
                  "5281201 14 18040433261322054404",
                  "542803 24 17385443232505019269",
                  "58051976 100 18412544353054448863",
                  "67856867 119 18339073908450741176",
                  "7495541 125 17775562074021373584",
                  "77779 3 18410013225647201073",
                  "9709674 26 18411428288723310834"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 35757, 10, -2 },
                  { 1301, 10, -2 },
                  { 185, 10, -2 },
                  { 7, 10, -1 },
                  { 606, 10, -2 },
                  { 22, 10, -2 },
                  { -1, 10, -2 },
                  { 109, 10, -2 },
                  { -242, 10, -2 },
                  { -119, 10, -2 },
                  { -3, 10, -2 },
                  { -5, 10, -2 },
                  { -2, 10, -2 },
                  { -57, 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 { 765392, 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 { 1959, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              5,
              4,
              2,
              3,
              6
            }
          }
        }
      }
    },
    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 {
          "24",
          "1 -0.57",
          "10 0.51",
          "11 0.51",
          "12 0.45",
          "13 0.1",
          "14 -0.15",
          "15 -0.15",
          "16 0.09",
          "17 -0.15",
          "18 -0.15",
          "19 0.63",
          "2 -0.57",
          "26 0.4",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.65",
          "30 0.15",
          "31 0.5",
          "4 -0.57",
          "5 -0.49",
          "6 -0.46",
          "8 0.06",
          "9 0.06"
        }
      },
      {
        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 { 36, 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 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "3 3 4 19 anion",
          "6 13 14 15 16 17 18 rings",
          "6 7 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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 6
    }
  }
}