PC-Compounds ::= {
  {
    id {
      id cid 46488876
    },
    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,
        41,
        42
      },
      element {
        s,
        o,
        o,
        n,
        n,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22
      },
      aid2 {
        6,
        8,
        16,
        21,
        12,
        11,
        12,
        30,
        8,
        20,
        9,
        10,
        23,
        8,
        12,
        13,
        24,
        25,
        26,
        27,
        28,
        29,
        14,
        15,
        19,
        31,
        17,
        32,
        18,
        33,
        17,
        18,
        34,
        35,
        20,
        36,
        37,
        22,
        38,
        39,
        40,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        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,
          41,
          42
        },
        conformers {
          {
            x {
              { 31086, 10, -4 },
              { -55285, 10, -4 },
              { 7698, 10, -4 },
              { -754, 10, -4 },
              { 46067, 10, -4 },
              { 35576, 10, -4 },
              { 23022, 10, -4 },
              { 33487, 10, -4 },
              { 24007, 10, -4 },
              { 39311, 10, -4 },
              { -14471, 10, -4 },
              { 9237, 10, -4 },
              { 25634, 10, -4 },
              { -19678, 10, -4 },
              { -22978, 10, -4 },
              { -41901, 10, -4 },
              { -33394, 10, -4 },
              { -36694, 10, -4 },
              { 38452, 10, -4 },
              { 48228, 10, -4 },
              { -62406, 10, -4 },
              { -74243, 10, -4 },
              { 44366, 10, -4 },
              { 21624, 10, -4 },
              { 26604, 10, -4 },
              { 14934, 10, -4 },
              { 47795, 10, -4 },
              { 4225, 10, -3 },
              { 30931, 10, -4 },
              { 2256, 10, -4 },
              { 17818, 10, -4 },
              { -13761, 10, -4 },
              { -19058, 10, -4 },
              { -37407, 10, -4 },
              { -42996, 10, -4 },
              { 40722, 10, -4 },
              { 58386, 10, -4 },
              { -6591, 10, -3 },
              { -56176, 10, -4 },
              { -80834, 10, -4 },
              { -70905, 10, -4 },
              { -80006, 10, -4 }
            },
            y {
              { 15033, 10, -4 },
              { -107, 10, -4 },
              { -4802, 10, -4 },
              { -8074, 10, -4 },
              { -3822, 10, -4 },
              { 25674, 10, -4 },
              { -10298, 10, -4 },
              { -1257, 10, -4 },
              { 2631, 10, -3 },
              { 39546, 10, -4 },
              { -6071, 10, -4 },
              { -7358, 10, -4 },
              { -22774, 10, -4 },
              { -2932, 10, -4 },
              { -7205, 10, -4 },
              { -2065, 10, -4 },
              { -929, 10, -4 },
              { -5203, 10, -4 },
              { -25785, 10, -4 },
              { -16051, 10, -4 },
              { 5065, 10, -4 },
              { 13104, 10, -4 },
              { 21524, 10, -4 },
              { 16438, 10, -4 },
              { 32767, 10, -4 },
              { 30413, 10, -4 },
              { 39109, 10, -4 },
              { 46009, 10, -4 },
              { 44408, 10, -4 },
              { -10304, 10, -4 },
              { -30276, 10, -4 },
              { -1874, 10, -4 },
              { -9704, 10, -4 },
              { 1517, 10, -4 },
              { -6452, 10, -4 },
              { -35449, 10, -4 },
              { -17902, 10, -4 },
              { -327, 10, -3 },
              { 11771, 10, -4 },
              { 6881, 10, -4 },
              { 214, 10, -2 },
              { 17141, 10, -4 }
            },
            z {
              { 10212, 10, -4 },
              { 3473, 10, -4 },
              { 18978, 10, -4 },
              { -272, 10, -3 },
              { -1025, 10, -4 },
              { -377, 10, -3 },
              { 236, 10, -3 },
              { 3212, 10, -4 },
              { -13669, 10, -4 },
              { 1318, 10, -4 },
              { -1166, 10, -4 },
              { 7083, 10, -4 },
              { -3195, 10, -4 },
              { 11388, 10, -4 },
              { -12162, 10, -4 },
              { 1951, 10, -4 },
              { 12947, 10, -4 },
              { -10603, 10, -4 },
              { -7666, 10, -4 },
              { -6368, 10, -4 },
              { -7759, 10, -4 },
              { -2817, 10, -4 },
              { -8823, 10, -4 },
              { -17775, 10, -4 },
              { -22134, 10, -4 },
              { -909, 10, -3 },
              { 8239, 10, -4 },
              { -7029, 10, -4 },
              { 6441, 10, -4 },
              { -12185, 10, -4 },
              { -4062, 10, -4 },
              { 20369, 10, -4 },
              { -21989, 10, -4 },
              { 22745, 10, -4 },
              { -19358, 10, -4 },
              { -12019, 10, -4 },
              { -97, 10, -2 },
              { -13947, 10, -4 },
              { -13809, 10, -4 },
              { 3326, 10, -4 },
              { 3503, 10, -4 },
              { -11189, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.07.16"
                },
                value sval "02C55D2C00000001"
              },
              {
                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 { 707434, 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 { 35522, 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 {
                  "10763959 59 18337673005998428981",
                  "11135609 127 18272359914811369265",
                  "12236239 1 17704069573558369283",
                  "13836976 161 17917993871520596670",
                  "13878862 14 18338778075271948277",
                  "14170010 4 18342174467132557986",
                  "14251764 38 18340208484281640597",
                  "15183329 4 16271927104384286657",
                  "15342168 16 18337389469094323565",
                  "17844677 252 18410580561421595099",
                  "1813 80 17986125019605213030",
                  "20157964 124 18412262848350356101",
                  "20612939 158 18343024401983569208",
                  "21033648 29 17531249503745174097",
                  "21033650 10 15409797850100079010",
                  "21304303 282 17125340761264641028",
                  "21503847 285 18334294262300005376",
                  "221357 26 18335983060552064116",
                  "22224240 67 9583221831025037878",
                  "22289505 5 18335138657539756860",
                  "2255824 54 18343022194792937222",
                  "23522609 53 17488485095175453545",
                  "23559900 14 18410573976725566923",
                  "29717793 49 17418374658108397999",
                  "3004659 81 17846777373422794723",
                  "34797466 226 18408603682717864411",
                  "397830 11 18042419074755084331",
                  "46194498 28 18411136913814724308",
                  "474 4 18338515360811937352",
                  "5281201 14 18409448055359224748",
                  "633830 44 18334848450704967043",
                  "9971528 1 18272932700951515770"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 4349, 10, -1 },
                  { 1448, 10, -2 },
                  { 306, 10, -2 },
                  { 127, 10, -2 },
                  { 2475, 10, -2 },
                  { 284, 10, -2 },
                  { -18, 10, -2 },
                  { 425, 10, -2 },
                  { 256, 10, -2 },
                  { -686, 10, -2 },
                  { 8, 10, -1 },
                  { 21, 10, -2 },
                  { 7, 10, -2 },
                  { 41, 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 { 893976, 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 { 2527, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.07.16"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              64,
              39,
              36,
              30,
              29,
              28,
              56,
              19,
              18,
              48,
              58,
              43,
              27,
              33,
              38,
              40,
              51,
              41,
              10,
              35,
              47,
              14,
              57,
              9,
              23,
              16,
              55,
              53,
              8,
              54,
              45,
              6,
              59,
              20,
              44,
              2,
              63,
              34,
              60,
              42,
              46,
              5,
              11,
              65,
              7,
              26,
              22,
              62,
              52,
              3,
              25,
              15,
              32,
              4,
              17,
              49,
              24,
              31,
              12,
              21,
              50,
              61,
              13,
              37
            }
          }
        }
      }
    },
    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 {
          "27",
          "1 -0.33",
          "11 0.12",
          "12 0.54",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.08",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.36",
          "20 0.16",
          "21 0.28",
          "3 -0.57",
          "30 0.37",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.55",
          "5 -0.62",
          "6 0.23",
          "7 0.09",
          "8 0.41"
        }
      },
      {
        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 { 7, 10, 0 }
      },
      {
        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 {
          "7",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "3 6 9 10 hydrophobe",
          "6 11 14 15 16 17 18 rings",
          "6 5 7 8 13 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      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 2
    }
  }
}