PC-Compounds ::= {
  {
    id {
      id cid 71022321
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        n,
        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,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        12,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21
      },
      aid2 {
        9,
        10,
        17,
        20,
        18,
        21,
        7,
        8,
        11,
        11,
        13,
        11,
        14,
        9,
        22,
        23,
        10,
        24,
        25,
        26,
        27,
        28,
        29,
        13,
        14,
        15,
        16,
        19,
        17,
        30,
        18,
        31,
        18,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40
        },
        conformers {
          {
            x {
              { -56721, 10, -4 },
              { 46143, 10, -4 },
              { 3858, 10, -3 },
              { -29792, 10, -4 },
              { -7323, 10, -4 },
              { -13721, 10, -4 },
              { -33471, 10, -4 },
              { -39554, 10, -4 },
              { -47731, 10, -4 },
              { -53485, 10, -4 },
              { -16306, 10, -4 },
              { 9621, 10, -4 },
              { 5658, 10, -4 },
              { -633, 10, -4 },
              { 23224, 10, -4 },
              { 15639, 10, -4 },
              { 32988, 10, -4 },
              { 29189, 10, -4 },
              { 2239, 10, -4 },
              { 52611, 10, -4 },
              { 42844, 10, -4 },
              { -32715, 10, -4 },
              { -26855, 10, -4 },
              { -37329, 10, -4 },
              { -39385, 10, -4 },
              { -50921, 10, -4 },
              { -48467, 10, -4 },
              { -54253, 10, -4 },
              { -60938, 10, -4 },
              { 26395, 10, -4 },
              { 12849, 10, -4 },
              { 8, 10, -1 },
              { -7058, 10, -4 },
              { 7715, 10, -4 },
              { 63042, 10, -4 },
              { 47853, 10, -4 },
              { 52375, 10, -4 },
              { 50365, 10, -4 },
              { 34424, 10, -4 },
              { 47356, 10, -4 }
            },
            y {
              { -8999, 10, -4 },
              { 6482, 10, -4 },
              { -20167, 10, -4 },
              { -1145, 10, -4 },
              { -7499, 10, -4 },
              { 15667, 10, -4 },
              { -15298, 10, -4 },
              { 7298, 10, -4 },
              { -16497, 10, -4 },
              { 4898, 10, -4 },
              { 2536, 10, -4 },
              { 9394, 10, -4 },
              { -4032, 10, -4 },
              { 1879, 10, -3 },
              { 12903, 10, -4 },
              { -13725, 10, -4 },
              { 3011, 10, -4 },
              { -10316, 10, -4 },
              { 33412, 10, -4 },
              { 9148, 10, -4 },
              { -25861, 10, -4 },
              { -1999, 10, -3 },
              { -20662, 10, -4 },
              { 17982, 10, -4 },
              { 4729, 10, -4 },
              { -26965, 10, -4 },
              { -13016, 10, -4 },
              { 8509, 10, -4 },
              { 10266, 10, -4 },
              { 23262, 10, -4 },
              { -24214, 10, -4 },
              { 36964, 10, -4 },
              { 39205, 10, -4 },
              { 35537, 10, -4 },
              { 11709, 10, -4 },
              { 17611, 10, -4 },
              { 301, 10, -4 },
              { -33499, 10, -4 },
              { -30596, 10, -4 },
              { -18222, 10, -4 }
            },
            z {
              { 906, 10, -4 },
              { 977, 10, -4 },
              { -1271, 10, -4 },
              { -825, 10, -4 },
              { -98, 10, -3 },
              { 77, 10, -3 },
              { -1992, 10, -4 },
              { 6195, 10, -4 },
              { -7256, 10, -4 },
              { 486, 10, -4 },
              { -319, 10, -4 },
              { 636, 10, -4 },
              { -499, 10, -4 },
              { 1226, 10, -4 },
              { 1131, 10, -4 },
              { -1117, 10, -4 },
              { 493, 10, -4 },
              { -631, 10, -4 },
              { 2441, 10, -4 },
              { -11458, 10, -4 },
              { 1109, 10, -3 },
              { 7892, 10, -4 },
              { -8892, 10, -4 },
              { 5229, 10, -4 },
              { 16857, 10, -4 },
              { -704, 10, -3 },
              { -17631, 10, -4 },
              { -9842, 10, -4 },
              { 644, 10, -3 },
              { 2018, 10, -4 },
              { -2008, 10, -4 },
              { -6164, 10, -4 },
              { 2756, 10, -4 },
              { 11678, 10, -4 },
              { -9411, 10, -4 },
              { -16515, 10, -4 },
              { -17898, 10, -4 },
              { 893, 10, -3 },
              { 16238, 10, -4 },
              { 175, 10, -2 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "043BB6F100000002"
              },
              {
                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 { 891681, 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 { 40634, 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 {
                  "10090160 65 17967816067774395686",
                  "10906281 52 18338256923554518523",
                  "11806522 49 18410856585573286077",
                  "12107183 9 17908710527264003097",
                  "12236239 1 17846503655383445209",
                  "12553582 1 18271795848160533350",
                  "12788726 201 18271534091315641696",
                  "13140716 1 18052250701293087104",
                  "13167823 11 18412824694518638623",
                  "13540713 5 18118977897477479104",
                  "13544653 18 18333736805662366641",
                  "13862211 1 18412259566705263094",
                  "14178342 30 17833819479282920530",
                  "14251764 18 18343305864850740571",
                  "14576447 43 18341046427577952790",
                  "14787075 74 18261394489773843032",
                  "14790565 3 18122630715154212324",
                  "15042514 8 18051692144378864448",
                  "15196674 1 18411136905066475147",
                  "15442244 35 18341896294822466369",
                  "15885798 251 18410291367782128641",
                  "1601671 61 18272374182581469525",
                  "17492 89 18194398884383854562",
                  "1813 80 17676206870625678437",
                  "18222031 100 17988917894718265149",
                  "200 152 18201718475033702099",
                  "20281475 54 18411416193915576577",
                  "20645477 70 18336828602490567710",
                  "21250096 35 18413387644324009633",
                  "21267235 1 18342185509166616655",
                  "21421861 104 18044657486196079803",
                  "21501502 16 18265902354768033616",
                  "21641784 216 18041295291450422404",
                  "221490 88 18192998347040166227",
                  "22950370 63 18411984650164686447",
                  "23402539 116 18343298180125677933",
                  "23559900 14 18340763831561796523",
                  "23622692 118 18264204713199379082",
                  "239999 70 18059862804986265060",
                  "25147074 1 18264220110614891736",
                  "2871803 45 18333730195644492010",
                  "3004659 81 18260267408978113662",
                  "312423 11 18264217907164624650",
                  "314194 84 18410293640147213635",
                  "335352 9 18339922615853417221",
                  "34797466 226 16486977340122234216",
                  "34934 24 18340483469472414094",
                  "350125 39 18338516323280341248",
                  "4214541 1 18413671297265909705",
                  "4340502 62 16950281836595318370",
                  "465052 167 18272656744285379998",
                  "5104073 3 18341895173508903339",
                  "5283173 99 18042677308931202173",
                  "54040823 5 18411985784220792402",
                  "7164475 11 18262800645177029668",
                  "76465 3 18262794056459879314",
                  "8863177 126 18042139807186680099",
                  "9709674 26 18265051521773303715"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 39962, 10, -2 },
                  { 1155, 10, -2 },
                  { 265, 10, -2 },
                  { 78, 10, -2 },
                  { 61, 10, -1 },
                  { 66, 10, -2 },
                  { 2, 10, -2 },
                  { -452, 10, -2 },
                  { 89, 10, -2 },
                  { -145, 10, -2 },
                  { -38, 10, -2 },
                  { -41, 10, -2 },
                  { -12, 10, -2 },
                  { -125, 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 { 857626, 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 { 2211, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              2,
              16,
              14,
              3,
              4,
              9,
              11,
              5,
              7,
              15,
              8,
              10,
              12,
              17,
              13,
              6,
              1
            }
          }
        }
      }
    },
    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 {
          "22",
          "1 -0.56",
          "10 0.28",
          "11 0.72",
          "13 0.31",
          "14 0.17",
          "15 -0.15",
          "16 -0.15",
          "17 0.08",
          "18 0.08",
          "19 0.14",
          "2 -0.36",
          "20 0.28",
          "21 0.28",
          "3 -0.36",
          "30 0.15",
          "31 0.15",
          "4 -0.84",
          "5 -0.62",
          "6 -0.62",
          "7 0.37",
          "8 0.37",
          "9 0.28"
        }
      },
      {
        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 { 42, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 6 acceptor",
          "4 4 5 6 11 cation",
          "6 1 4 7 8 9 10 rings",
          "6 12 13 15 16 17 18 rings",
          "6 5 6 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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 1
    }
  }
}