PC-Compounds ::= {
  {
    id {
      id cid 1375995
    },
    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 {
        cl,
        cl,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        11,
        11,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18
      },
      aid2 {
        15,
        19,
        9,
        12,
        13,
        9,
        13,
        14,
        12,
        13,
        21,
        9,
        10,
        12,
        11,
        20,
        15,
        16,
        22,
        23,
        24,
        17,
        18,
        25,
        19,
        26,
        19,
        27
      },
      order {
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 8,
        ltop 9,
        lbottom 12,
        right 10,
        rtop 11,
        rbottom 20,
        parity any,
        type planar
      }
    },
    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 {
              { 14331, 10, -4 },
              { 54988, 10, -4 },
              { -82, 10, -4 },
              { -2321, 10, -3 },
              { -46743, 10, -4 },
              { -23404, 10, -4 },
              { -34551, 10, -4 },
              { -10616, 10, -4 },
              { -10585, 10, -4 },
              { 1118, 10, -4 },
              { 14401, 10, -4 },
              { -23073, 10, -4 },
              { -3565, 10, -3 },
              { -23887, 10, -4 },
              { 21072, 10, -4 },
              { 20095, 10, -4 },
              { 33657, 10, -4 },
              { 32679, 10, -4 },
              { 39461, 10, -4 },
              { 1508, 10, -4 },
              { -43335, 10, -4 },
              { -34067, 10, -4 },
              { -1778, 10, -3 },
              { -19571, 10, -4 },
              { 14943, 10, -4 },
              { 38968, 10, -4 },
              { 37079, 10, -4 }
            },
            y {
              { -10431, 10, -4 },
              { 1189, 10, -3 },
              { 13743, 10, -4 },
              { -27511, 10, -4 },
              { 11451, 10, -4 },
              { 13124, 10, -4 },
              { -7675, 10, -4 },
              { -7372, 10, -4 },
              { 7388, 10, -4 },
              { -13794, 10, -4 },
              { -751, 10, -3 },
              { -1533, 10, -3 },
              { 6135, 10, -4 },
              { 27614, 10, -4 },
              { -5599, 10, -4 },
              { -3511, 10, -4 },
              { 415, 10, -4 },
              { 2505, 10, -4 },
              { 4467, 10, -4 },
              { -24585, 10, -4 },
              { -12774, 10, -4 },
              { 31538, 10, -4 },
              { 32328, 10, -4 },
              { 3011, 10, -3 },
              { -497, 10, -3 },
              { 196, 10, -3 },
              { 5614, 10, -4 }
            },
            z {
              { 24899, 10, -4 },
              { -2281, 10, -4 },
              { 655, 10, -4 },
              { -423, 10, -3 },
              { 1047, 10, -4 },
              { 597, 10, -4 },
              { -1596, 10, -4 },
              { -1939, 10, -4 },
              { -136, 10, -4 },
              { -2879, 10, -4 },
              { -2301, 10, -4 },
              { -2732, 10, -4 },
              { 81, 10, -4 },
              { 2279, 10, -4 },
              { 9725, 10, -4 },
              { -14325, 10, -4 },
              { 9736, 10, -4 },
              { -14315, 10, -4 },
              { -2284, 10, -4 },
              { -421, 10, -3 },
              { -2026, 10, -4 },
              { 1726, 10, -4 },
              { -5488, 10, -4 },
              { 12025, 10, -4 },
              { -23787, 10, -4 },
              { 19106, 10, -4 },
              { -23756, 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 "0014FEFB00000001"
              },
              {
                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 { 515784, 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 { 30447, 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 {
                  "10366900 7 17275098423137298801",
                  "10498660 4 18413387618380372965",
                  "10646746 165 18413670214781235356",
                  "11132069 177 18411985762445139277",
                  "11640471 11 17968100785092679772",
                  "12173636 292 18340769217883627445",
                  "12236239 1 17967812760633688550",
                  "12390115 104 17986971660569885369",
                  "12403814 3 17603864490613195749",
                  "13140716 1 18267871764550010601",
                  "13538477 17 18261106374545675099",
                  "13583140 156 17312823771315238717",
                  "13764800 53 18341618096525858075",
                  "13965767 371 17538291635266805684",
                  "14739800 52 18266723866375248424",
                  "14787075 74 17104252161870535834",
                  "15669948 3 18410847776695842143",
                  "15775835 57 18187365419947925448",
                  "16945 1 18412824677317319719",
                  "18186145 218 17560523876301640601",
                  "20510252 161 18129384813246109673",
                  "20645477 56 18342182158685859517",
                  "23175994 123 16343433885782653722",
                  "23402539 116 18340483465314460830",
                  "23493267 7 18342737412205839306",
                  "23526113 38 17346605127621951790",
                  "23557571 272 18129668620068107134",
                  "23559900 14 18201164278355616270",
                  "2748010 2 18054498369131598167",
                  "3472631 163 18409731767856135069",
                  "34934 24 18333447634167610573",
                  "350125 39 17979643338007534951",
                  "4340502 62 16733275573328565409",
                  "474 4 17530971314914252212",
                  "59755656 520 17385446544573917690",
                  "7097593 13 17754434782148120794",
                  "7364860 26 18197216941022487134",
                  "77492 1 17894908546784580470",
                  "7808743 9 18412826871845661224"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 36718, 10, -2 },
                  { 851, 10, -2 },
                  { 21, 10, -1 },
                  { 134, 10, -2 },
                  { 291, 10, -2 },
                  { 27, 10, -2 },
                  { 62, 10, -2 },
                  { 355, 10, -2 },
                  { -68, 10, -2 },
                  { -213, 10, -2 },
                  { 9, 10, -2 },
                  { 126, 10, -2 },
                  { -49, 10, -2 },
                  { -86, 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 { 775766, 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 { 207, 10, 0 }
              }
            }
          }
        },
        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,
              2
            }
          }
        }
      }
    },
    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 -0.18",
          "10 -0.18",
          "11 0.03",
          "12 0.62",
          "13 0.69",
          "14 0.3",
          "15 0.18",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.18",
          "2 -0.18",
          "20 0.15",
          "21 0.37",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "3 -0.57",
          "4 -0.57",
          "5 -0.57",
          "6 -0.42",
          "7 -0.49",
          "8 0.03",
          "9 0.62"
        }
      },
      {
        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 { 14, 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 {
          "6",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 donor",
          "6 11 15 16 17 18 19 rings",
          "6 6 7 8 9 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}