PC-Compounds ::= {
  {
    id {
      id cid 54705763
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        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,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        15
      },
      aid2 {
        11,
        27,
        13,
        7,
        14,
        15,
        5,
        13,
        19,
        6,
        8,
        9,
        11,
        8,
        10,
        16,
        10,
        17,
        18,
        12,
        13,
        20,
        21,
        22,
        23,
        24,
        25,
        26
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -24579, 10, -4 },
              { -35883, 10, -4 },
              { 33442, 10, -4 },
              { -1361, 10, -3 },
              { -3579, 10, -4 },
              { -7097, 10, -4 },
              { 19923, 10, -4 },
              { 9813, 10, -4 },
              { 325, 10, -3 },
              { 16646, 10, -4 },
              { -21458, 10, -4 },
              { -30753, 10, -4 },
              { -27088, 10, -4 },
              { 36943, 10, -4 },
              { 44029, 10, -4 },
              { 11936, 10, -4 },
              { 1041, 10, -4 },
              { 24145, 10, -4 },
              { -10723, 10, -4 },
              { -41342, 10, -4 },
              { 47801, 10, -4 },
              { 33125, 10, -4 },
              { 33125, 10, -4 },
              { 53942, 10, -4 },
              { 43613, 10, -4 },
              { 43504, 10, -4 },
              { -3427, 10, -3 }
            },
            y {
              { 25091, 10, -4 },
              { -20926, 10, -4 },
              { -3811, 10, -4 },
              { -15186, 10, -4 },
              { -5324, 10, -4 },
              { 8287, 10, -4 },
              { 187, 10, -4 },
              { -9373, 10, -4 },
              { 17749, 10, -4 },
              { 13716, 10, -4 },
              { 11678, 10, -4 },
              { 2043, 10, -4 },
              { -12343, 10, -4 },
              { -17877, 10, -4 },
              { 6089, 10, -4 },
              { -20025, 10, -4 },
              { 28396, 10, -4 },
              { 21567, 10, -4 },
              { -24929, 10, -4 },
              { 4408, 10, -4 },
              { -19346, 10, -4 },
              { -23076, 10, -4 },
              { -22737, 10, -4 },
              { 1419, 10, -4 },
              { 12501, 10, -4 },
              { 12273, 10, -4 },
              { 25941, 10, -4 }
            },
            z {
              { 241, 10, -4 },
              { -263, 10, -4 },
              { -12, 10, -4 },
              { 73, 10, -4 },
              { 123, 10, -4 },
              { 63, 10, -4 },
              { -12, 10, -4 },
              { 126, 10, -4 },
              { -184, 10, -4 },
              { -196, 10, -4 },
              { 125, 10, -4 },
              { -38, 10, -4 },
              { -99, 10, -4 },
              { 256, 10, -4 },
              { -204, 10, -4 },
              { 198, 10, -4 },
              { -319, 10, -4 },
              { -345, 10, -4 },
              { 78, 10, -4 },
              { -62, 10, -4 },
              { 284, 10, -4 },
              { -8602, 10, -4 },
              { 9304, 10, -4 },
              { -209, 10, -4 },
              { 8671, 10, -4 },
              { -9234, 10, -4 },
              { 233, 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 "0342BE6300000001"
              },
              {
                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 { 536287, 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 { 30471, 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 {
                  "10608611 8 18413102849380069544",
                  "10616163 171 18412266095277527974",
                  "10967382 1 18050286959923233825",
                  "11132069 177 18337667525535483856",
                  "11769659 78 18410007749669556074",
                  "11806522 49 18336262465528533238",
                  "12032990 46 18411985766940683374",
                  "12932764 1 17418083352151844326",
                  "13296908 3 18412263913528716726",
                  "13380535 76 18197776596788077349",
                  "14144814 61 18410855456118187154",
                  "14325111 11 18410575050693886560",
                  "14965852 173 18411981351640339657",
                  "15196674 1 18410573972630637062",
                  "15442244 35 18337390427256911898",
                  "15536298 74 18270682090527429136",
                  "16945 1 18338517563718807241",
                  "17804303 29 18342462551267566344",
                  "18186145 218 17894911776816122038",
                  "18522853 276 18411699915181171657",
                  "19422 9 18334297548261054150",
                  "19591789 44 16181029043143514280",
                  "200 152 17988634233998956735",
                  "20281475 54 18408604743131557830",
                  "20510252 161 18343585139733492720",
                  "20871998 184 18202002131357972783",
                  "21267235 1 18410020926930147418",
                  "21501502 16 18410018766155324764",
                  "21501925 9 18338791325176834530",
                  "23402539 116 18271518784611296271",
                  "23463225 33 18409450267483685838",
                  "23557571 272 18271818921273389140",
                  "23559900 14 18198338452057945198",
                  "2748010 2 18411692218563081332",
                  "3312278 4 18412827954134818992",
                  "335352 9 18050285869260055900",
                  "5104073 3 18411980235291715474",
                  "54173680 148 18410857620654999777",
                  "7364860 26 18124595546611697960",
                  "8809292 202 18333735749232566691",
                  "9709674 26 18410017641380607122"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 28699, 10, -2 },
                  { 677, 10, -2 },
                  { 223, 10, -2 },
                  { 59, 10, -2 },
                  { 371, 10, -2 },
                  { 16, 10, -2 },
                  { 0, 10, 0 },
                  { -184, 10, -2 },
                  { -2, 10, -2 },
                  { -113, 10, -2 },
                  { 0, 10, 0 },
                  { 3, 10, -2 },
                  { 1, 10, -2 },
                  { -4, 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 { 616592, 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 { 159, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.09.13"
            },
            value ivec {
              1,
              2,
              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 {
          "21",
          "1 -0.53",
          "10 -0.15",
          "11 0.05",
          "12 -0.14",
          "13 0.62",
          "14 0.37",
          "15 0.37",
          "16 0.15",
          "17 0.15",
          "18 0.15",
          "19 0.37",
          "2 -0.57",
          "20 0.15",
          "27 0.45",
          "3 -0.84",
          "4 -0.55",
          "5 0.12",
          "6 0.03",
          "7 0.1",
          "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 { 1, 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 donor",
          "1 2 acceptor",
          "1 3 cation",
          "1 4 donor",
          "6 4 5 6 11 12 13 rings",
          "6 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      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 15
    }
  }
}