PC-Compounds ::= {
  {
    id {
      id cid 930984
    },
    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
      },
      element {
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        11,
        12,
        4,
        11,
        12,
        6,
        8,
        6,
        7,
        9,
        20,
        13,
        14,
        10,
        21,
        10,
        22,
        23,
        15,
        16,
        17,
        24,
        18,
        25,
        16,
        26,
        27,
        19,
        28,
        19,
        29,
        30
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { -16867, 10, -4 },
              { -39362, 10, -4 },
              { -23776, 10, -4 },
              { -11853, 10, -4 },
              { 12251, 10, -4 },
              { 648, 10, -4 },
              { 25219, 10, -4 },
              { -12751, 10, -4 },
              { 11352, 10, -4 },
              { -1148, 10, -4 },
              { -24876, 10, -4 },
              { -35924, 10, -4 },
              { 31731, 10, -4 },
              { 31211, 10, -4 },
              { -38744, 10, -4 },
              { -45283, 10, -4 },
              { 44233, 10, -4 },
              { 43714, 10, -4 },
              { 50225, 10, -4 },
              { 1535, 10, -4 },
              { -22298, 10, -4 },
              { 20297, 10, -4 },
              { -1842, 10, -4 },
              { 27202, 10, -4 },
              { 26274, 10, -4 },
              { -42702, 10, -4 },
              { -55618, 10, -4 },
              { 49304, 10, -4 },
              { 48382, 10, -4 },
              { 59959, 10, -4 }
            },
            y {
              { 23458, 10, -4 },
              { -13803, 10, -4 },
              { 1987, 10, -4 },
              { -5821, 10, -4 },
              { -7449, 10, -4 },
              { 168, 10, -4 },
              { -1238, 10, -4 },
              { -19427, 10, -4 },
              { -21055, 10, -4 },
              { -27043, 10, -4 },
              { 15437, 10, -4 },
              { -2788, 10, -4 },
              { 4288, 10, -4 },
              { -782, 10, -4 },
              { 19313, 10, -4 },
              { 8548, 10, -4 },
              { 10273, 10, -4 },
              { 5204, 10, -4 },
              { 1073, 10, -3 },
              { 1069, 10, -3 },
              { -24357, 10, -4 },
              { -27135, 10, -4 },
              { -37623, 10, -4 },
              { 4017, 10, -4 },
              { -5041, 10, -4 },
              { 29251, 10, -4 },
              { 7971, 10, -4 },
              { 14577, 10, -4 },
              { 5561, 10, -4 },
              { 1539, 10, -3 }
            },
            z {
              { 7504, 10, -4 },
              { -8378, 10, -4 },
              { 81, 10, -4 },
              { 1513, 10, -4 },
              { 135, 10, -3 },
              { -41, 10, -4 },
              { -272, 10, -4 },
              { 4457, 10, -4 },
              { 4294, 10, -4 },
              { 5848, 10, -4 },
              { 2985, 10, -4 },
              { -4413, 10, -4 },
              { 10757, 10, -4 },
              { -1286, 10, -3 },
              { 17, 10, -4 },
              { -4235, 10, -4 },
              { 9198, 10, -4 },
              { -14417, 10, -4 },
              { -3388, 10, -4 },
              { -2615, 10, -4 },
              { 6007, 10, -4 },
              { 5426, 10, -4 },
              { 8203, 10, -4 },
              { 20641, 10, -4 },
              { -21563, 10, -4 },
              { 1274, 10, -4 },
              { -7209, 10, -4 },
              { 17784, 10, -4 },
              { -24218, 10, -4 },
              { -4603, 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 "000E34A800000001"
              },
              {
                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 { 616366, 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 { 25373, 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 {
                  "10411042 1 17616815873799804235",
                  "10498660 4 18412542080985314897",
                  "10646746 165 18412824694518235912",
                  "10670039 82 18188783755794065492",
                  "11370993 144 13118268279246310598",
                  "11543360 7 16702295771683755852",
                  "11725454 13 17273385436141243098",
                  "12236239 1 17603581967848963816",
                  "12390115 104 18271540706119093809",
                  "12788726 201 17389960181229097122",
                  "12892183 10 13839982200943152820",
                  "12916748 109 18410296938365254466",
                  "13402501 40 17987785441056131840",
                  "13675066 3 12685092583418031493",
                  "13828863 39 13336744637411189942",
                  "14739800 52 18121205748675445872",
                  "14767858 380 18337095874500814271",
                  "14790565 3 17696477283019450297",
                  "15342168 16 18040723528355191845",
                  "1741750 31 18335424581907647634",
                  "1798214 55 18335985289735042508",
                  "1813 80 12247680491274491130",
                  "18186145 218 17917998265002725242",
                  "18222031 100 9007049154435038649",
                  "20300324 65 18201720669408575533",
                  "204376 136 18186522094197144443",
                  "20510252 161 18339089314155430410",
                  "20645477 70 16845307033749416310",
                  "21524375 3 18335136462579710722",
                  "2255824 54 17973161729762977115",
                  "22950370 63 10519985993339668660",
                  "23366157 5 17970627376877767666",
                  "23402539 116 18341041995361373596",
                  "235170 7 16988850466445543692",
                  "23557571 272 18059579147369400951",
                  "23559900 14 18343025484853391590",
                  "26918003 58 12973877131106020420",
                  "3268164 11 18342166791498707085",
                  "341906 21 18337102454068840952",
                  "34934 24 18341604872817484253",
                  "350125 39 18046063761942148244",
                  "351380 180 18272365391289816800",
                  "4028521 119 18343584035942831900",
                  "4340502 62 16878229675933587145",
                  "469060 322 18189356700246777747",
                  "474 4 18040439854043995271",
                  "495365 180 17846492626546011850",
                  "4990 188 17918277536961802390",
                  "5104073 3 18189901912037962185",
                  "5281201 14 17418102013906474076",
                  "5486654 2 18335985363388101807",
                  "57096353 35 18341319021126596575",
                  "633830 44 18341612560059741255",
                  "67856867 119 18264477399845041675",
                  "7364860 26 18125436402239384098",
                  "7808743 9 18261960768722921508",
                  "84936 182 18269553828066534978",
                  "8863177 126 12606247773555121261",
                  "9981440 41 18333729121871403643"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 37429, 10, -2 },
                  { 982, 10, -2 },
                  { 233, 10, -2 },
                  { 104, 10, -2 },
                  { 255, 10, -2 },
                  { 86, 10, -2 },
                  { 15, 10, -2 },
                  { -546, 10, -2 },
                  { 192, 10, -2 },
                  { -145, 10, -2 },
                  { -53, 10, -2 },
                  { 93, 10, -2 },
                  { -11, 10, -2 },
                  { -3, 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 { 833862, 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 { 1978, 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,
              4,
              5,
              3,
              2,
              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 {
          "28",
          "1 -0.57",
          "10 -0.15",
          "11 0.62",
          "12 0.62",
          "13 -0.15",
          "14 -0.15",
          "15 -0.14",
          "16 -0.14",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.24",
          "30 0.15",
          "4 0.12",
          "6 -0.15",
          "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 { 22, 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 {
          "5",
          "1 1 acceptor",
          "1 2 acceptor",
          "5 3 11 12 15 16 rings",
          "6 4 5 6 8 9 10 rings",
          "6 7 13 14 17 18 19 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 1
    }
  }
}