PC-Compounds ::= {
  {
    id {
      id cid 54550096
    },
    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
      },
      element {
        cl,
        o,
        o,
        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,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        17
      },
      aid2 {
        11,
        18,
        37,
        18,
        5,
        6,
        10,
        19,
        7,
        20,
        21,
        8,
        22,
        23,
        9,
        24,
        25,
        9,
        26,
        27,
        28,
        29,
        11,
        12,
        14,
        15,
        30,
        14,
        15,
        16,
        31,
        32,
        17,
        18,
        33,
        34,
        35,
        36
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 16,
        above 13,
        top 18,
        bottom 17,
        below 33,
        parity counterclockwise,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { -5682, 10, -4 },
              { 54495, 10, -4 },
              { 36203, 10, -4 },
              { -23873, 10, -4 },
              { -29372, 10, -4 },
              { -31484, 10, -4 },
              { -44436, 10, -4 },
              { -4654, 10, -3 },
              { -51945, 10, -4 },
              { -8892, 10, -4 },
              { -36, 10, -4 },
              { -404, 10, -3 },
              { 18523, 10, -4 },
              { 13671, 10, -4 },
              { 9668, 10, -4 },
              { 33173, 10, -4 },
              { 39423, 10, -4 },
              { 41145, 10, -4 },
              { -26272, 10, -4 },
              { -24323, 10, -4 },
              { -27376, 10, -4 },
              { -29638, 10, -4 },
              { -27923, 10, -4 },
              { -48134, 10, -4 },
              { -46472, 10, -4 },
              { -48699, 10, -4 },
              { -5171, 10, -3 },
              { -51072, 10, -4 },
              { -62612, 10, -4 },
              { -10711, 10, -4 },
              { 20543, 10, -4 },
              { 13276, 10, -4 },
              { 34902, 10, -4 },
              { 39568, 10, -4 },
              { 49758, 10, -4 },
              { 33767, 10, -4 },
              { 59418, 10, -4 }
            },
            y {
              { -25243, 10, -4 },
              { 905, 10, -4 },
              { -10681, 10, -4 },
              { -26, 10, -2 },
              { -2133, 10, -4 },
              { 7172, 10, -4 },
              { -4661, 10, -4 },
              { 4608, 10, -4 },
              { 4986, 10, -4 },
              { -194, 10, -4 },
              { -9918, 10, -4 },
              { 12109, 10, -4 },
              { 4962, 10, -4 },
              { -7339, 10, -4 },
              { 14686, 10, -4 },
              { 7746, 10, -4 },
              { 7257, 10, -4 },
              { -1665, 10, -4 },
              { -12598, 10, -4 },
              { -9648, 10, -4 },
              { 76, 10, -2 },
              { 17569, 10, -4 },
              { 6205, 10, -4 },
              { -3648, 10, -4 },
              { -1498, 10, -3 },
              { -5175, 10, -4 },
              { 12105, 10, -4 },
              { 15179, 10, -4 },
              { 2476, 10, -4 },
              { 19857, 10, -4 },
              { -14941, 10, -4 },
              { 24324, 10, -4 },
              { 17823, 10, -4 },
              { -2941, 10, -4 },
              { 10885, 10, -4 },
              { 13547, 10, -4 },
              { -5248, 10, -4 }
            },
            z {
              { -1158, 10, -3 },
              { 7066, 10, -4 },
              { 13761, 10, -4 },
              { -943, 10, -4 },
              { 13422, 10, -4 },
              { -10072, 10, -4 },
              { 1372, 10, -3 },
              { -9677, 10, -4 },
              { 4588, 10, -4 },
              { -1346, 10, -4 },
              { -5995, 10, -4 },
              { 3091, 10, -4 },
              { -1765, 10, -4 },
              { -6205, 10, -4 },
              { 2884, 10, -4 },
              { -1986, 10, -4 },
              { -16078, 10, -4 },
              { 7116, 10, -4 },
              { -4686, 10, -4 },
              { 1962, 10, -3 },
              { 18072, 10, -4 },
              { -7095, 10, -4 },
              { -20405, 10, -4 },
              { 23986, 10, -4 },
              { 10602, 10, -4 },
              { -14146, 10, -4 },
              { -15774, 10, -4 },
              { 8547, 10, -4 },
              { 4553, 10, -4 },
              { 6762, 10, -4 },
              { -985, 10, -3 },
              { 6377, 10, -4 },
              { 2038, 10, -4 },
              { -20084, 10, -4 },
              { -15971, 10, -4 },
              { -23041, 10, -4 },
              { 12908, 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 "03405E5000000001"
              },
              {
                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 { 373408, 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 { 30506, 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 {
                  "11132069 177 17917993884072682253",
                  "11370993 70 14333129671665925189",
                  "11401426 45 17774999094256485869",
                  "11796584 16 17313103042567350563",
                  "12107183 9 16447540937520607928",
                  "12119455 92 18410853261542892655",
                  "12236239 1 18259703411221087436",
                  "124424 183 18113896065896496585",
                  "12592029 89 18409450258683157571",
                  "12670546 56 16660359294615473077",
                  "13052359 8 18271522117269073871",
                  "13140716 1 18128815437794402864",
                  "13167823 11 16877661270696492409",
                  "13288520 33 16008748000547971417",
                  "13583140 156 17967810591316553465",
                  "13675066 3 18186512220410079368",
                  "13760787 19 17821734969908636362",
                  "13760787 5 18335980943185902300",
                  "14289901 80 17095531745913509992",
                  "14341114 176 17095250219624071325",
                  "14573314 32 16732978700408742851",
                  "15209294 21 17060345089060085769",
                  "15309172 13 18343586248156886063",
                  "15788980 27 17967811652299978631",
                  "16752209 62 18271528598316239564",
                  "16945 1 18202005438630502996",
                  "17349148 13 18060136539703641493",
                  "17834072 33 16371014017925783924",
                  "17844677 252 16805047302390101501",
                  "18186145 218 17561368374230340453",
                  "19026448 4 16877660175390297260",
                  "20279233 1 18261118461242873103",
                  "204376 136 18272091612620330535",
                  "20645477 70 17603585201584967050",
                  "22182313 1 18198063573391197236",
                  "22854114 59 17632861910202754729",
                  "23402539 116 17418368099619516429",
                  "23536379 177 16660642947003595544",
                  "23557571 272 17168142300248727333",
                  "23559900 14 17167861967611971448",
                  "26918003 58 17749105586732109024",
                  "2748010 2 18055360128249154268",
                  "3286 77 16009033912257547534",
                  "34934 24 18340203119983032284",
                  "4072396 5 18340478972277554507",
                  "42 15 17095242514299443051",
                  "4214541 1 16950279594416804021",
                  "465052 167 18260840322833486907",
                  "474 4 16773505676695645544",
                  "4990 188 15140676960490654616",
                  "5104073 3 18270959179830620578",
                  "633830 44 17561370594813042869",
                  "69090 78 16272207496232881252",
                  "7495541 125 18041006197317284897",
                  "77779 3 16950284018032632725",
                  "8272917 22 17749108851134198122",
                  "9971528 1 16988851574842595600"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 36056, 10, -2 },
                  { 1053, 10, -2 },
                  { 151, 10, -2 },
                  { 134, 10, -2 },
                  { 11, 10, -2 },
                  { 104, 10, -2 },
                  { -9, 10, -2 },
                  { -205, 10, -2 },
                  { -163, 10, -2 },
                  { 1, 10, -2 },
                  { 26, 10, -2 },
                  { 2, 10, -2 },
                  { 2, 10, -2 },
                  { -2, 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 { 742498, 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 { 208, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              29,
              30,
              17,
              13,
              23,
              34,
              9,
              27,
              28,
              7,
              32,
              22,
              6,
              14,
              20,
              26,
              25,
              8,
              31,
              16,
              12,
              10,
              24,
              3,
              18,
              5,
              21,
              19,
              11,
              15,
              33,
              4,
              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 {
          "16",
          "1 -0.18",
          "10 -0.14",
          "11 0.18",
          "12 -0.15",
          "13 -0.14",
          "14 -0.15",
          "15 -0.15",
          "16 0.2",
          "18 0.66",
          "2 -0.65",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "37 0.5",
          "4 0.14"
        }
      },
      {
        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 {
          "6",
          "1 17 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 2 3 18 anion",
          "6 10 11 12 13 14 15 rings",
          "6 4 5 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}