PC-Compounds ::= {
  {
    id {
      id cid 65395626
    },
    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 {
        cl,
        o,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15
      },
      aid2 {
        16,
        8,
        9,
        11,
        5,
        6,
        7,
        11,
        8,
        17,
        18,
        9,
        19,
        20,
        10,
        21,
        22,
        23,
        24,
        25,
        26,
        12,
        13,
        14,
        27,
        15,
        28,
        16,
        29,
        16,
        30
      },
      order {
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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 {
              { 50793, 10, -4 },
              { -36678, 10, -4 },
              { -5544, 10, -4 },
              { -15163, 10, -4 },
              { -15253, 10, -4 },
              { -29621, 10, -4 },
              { -6136, 10, -4 },
              { -23401, 10, -4 },
              { -36937, 10, -4 },
              { 8071, 10, -4 },
              { -977, 10, -3 },
              { 12448, 10, -4 },
              { 16908, 10, -4 },
              { 25661, 10, -4 },
              { 30122, 10, -4 },
              { 345, 10, -2 },
              { -5357, 10, -4 },
              { -20251, 10, -4 },
              { -35205, 10, -4 },
              { -29816, 10, -4 },
              { -9624, 10, -4 },
              { -6452, 10, -4 },
              { -24143, 10, -4 },
              { -1877, 10, -3 },
              { -32712, 10, -4 },
              { -4743, 10, -3 },
              { 5774, 10, -4 },
              { 1374, 10, -3 },
              { 28942, 10, -4 },
              { 36909, 10, -4 }
            },
            y {
              { -5813, 10, -4 },
              { -13858, 10, -4 },
              { 28025, 10, -4 },
              { 55, 10, -2 },
              { -5255, 10, -4 },
              { 7862, 10, -4 },
              { 1199, 10, -4 },
              { -17544, 10, -4 },
              { -5185, 10, -4 },
              { -548, 10, -4 },
              { 1813, 10, -3 },
              { -12958, 10, -4 },
              { 10233, 10, -4 },
              { -14587, 10, -4 },
              { 8605, 10, -4 },
              { -3805, 10, -4 },
              { -8053, 10, -4 },
              { -883, 10, -4 },
              { 13107, 10, -4 },
              { 1438, 10, -3 },
              { -8094, 10, -4 },
              { 8692, 10, -4 },
              { -24322, 10, -4 },
              { -23166, 10, -4 },
              { -1035, 10, -3 },
              { -3062, 10, -4 },
              { -21524, 10, -4 },
              { 19924, 10, -4 },
              { -24324, 10, -4 },
              { 17084, 10, -4 }
            },
            z {
              { -6213, 10, -4 },
              { -3434, 10, -4 },
              { -9853, 10, -4 },
              { 31, 10, -4 },
              { -11032, 10, -4 },
              { 4876, 10, -4 },
              { 11733, 10, -4 },
              { -7112, 10, -4 },
              { 7882, 10, -4 },
              { 7265, 10, -4 },
              { -5511, 10, -4 },
              { 2637, 10, -4 },
              { 7731, 10, -4 },
              { -1521, 10, -4 },
              { 3574, 10, -4 },
              { -1052, 10, -4 },
              { -14704, 10, -4 },
              { -19819, 10, -4 },
              { -3008, 10, -4 },
              { 13698, 10, -4 },
              { 16393, 10, -4 },
              { 19772, 10, -4 },
              { -15679, 10, -4 },
              { 1062, 10, -4 },
              { 16571, 10, -4 },
              { 10176, 10, -4 },
              { 2379, 10, -4 },
              { 11492, 10, -4 },
              { -5068, 10, -4 },
              { 4029, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03E5DBAA00000001"
              },
              {
                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 { 432792, 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 { 20298, 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 {
                  "10062212 137 17899403204617173282",
                  "11132069 177 18343291591730254922",
                  "12119455 92 12823302256213405691",
                  "12403814 3 18410293571211049673",
                  "12553582 1 18336537283137351019",
                  "12670546 177 18271260382462403756",
                  "12932764 1 18339353076897683970",
                  "13214271 11 18187369813667762401",
                  "13288520 33 18060425698878160566",
                  "15775835 57 18341054025607077886",
                  "16945 1 18267569252311735592",
                  "17804303 29 17988928894203434475",
                  "17844478 74 18408606933148257977",
                  "18186145 218 18343577443653192954",
                  "19422 9 17988645250036208731",
                  "19868273 325 18261106374698681973",
                  "200 152 17989769999118734474",
                  "20871999 31 18187635900040395847",
                  "21267235 1 18271535272510911663",
                  "21501502 16 17897722064048748810",
                  "21524375 3 17032176494557751829",
                  "22094290 60 18334579010294775748",
                  "221490 88 18199472241355552122",
                  "22802520 49 18265605486069423272",
                  "23402539 116 17894630331872364908",
                  "23402655 69 18336547110222808784",
                  "23557571 272 18409736118742076892",
                  "2748010 2 18337933671631633125",
                  "2871803 45 18410282627518659870",
                  "3286 77 17917990624472293872",
                  "46194498 28 17469000773952368247",
                  "7364860 26 18052254291516617561",
                  "74978 22 10951753214445835962",
                  "81228 2 18042393660780264401",
                  "83771 10 18412826910468198595"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 32029, 10, -2 },
                  { 731, 10, -2 },
                  { 198, 10, -2 },
                  { 105, 10, -2 },
                  { 473, 10, -2 },
                  { 72, 10, -2 },
                  { -1, 10, -2 },
                  { -25, 10, -1 },
                  { -51, 10, -2 },
                  { -74, 10, -2 },
                  { -63, 10, -2 },
                  { -27, 10, -2 },
                  { 13, 10, -2 },
                  { 11, 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 { 665342, 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 { 182, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              11,
              5,
              10,
              4,
              2,
              9,
              6,
              3,
              8,
              7
            }
          }
        }
      }
    },
    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 {
          "18",
          "1 -0.18",
          "10 -0.14",
          "11 0.36",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.18",
          "2 -0.56",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.56",
          "30 0.15",
          "4 0.2",
          "7 0.14",
          "8 0.28",
          "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 { 32, 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 {
          "4",
          "1 2 acceptor",
          "1 3 acceptor",
          "6 10 12 13 14 15 16 rings",
          "6 2 4 5 6 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      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
    }
  }
}