PC-Compounds ::= {
  {
    id {
      id cid 10312106
    },
    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,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67
      },
      element {
        f,
        f,
        f,
        f,
        f,
        f,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        22,
        22,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        36,
        36,
        37,
        37,
        37,
        38,
        39,
        40
      },
      aid2 {
        35,
        35,
        35,
        41,
        41,
        41,
        18,
        19,
        14,
        15,
        16,
        20,
        21,
        56,
        21,
        23,
        21,
        24,
        23,
        30,
        58,
        24,
        25,
        17,
        42,
        43,
        18,
        44,
        45,
        19,
        46,
        47,
        20,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        23,
        24,
        26,
        27,
        28,
        28,
        57,
        29,
        31,
        59,
        32,
        35,
        33,
        34,
        36,
        60,
        38,
        61,
        39,
        62,
        40,
        63,
        38,
        64,
        39,
        40,
        41,
        65,
        66,
        67
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        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,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67
        },
        conformers {
          {
            x {
              { 59276, 10, -4 },
              { 76243, 10, -4 },
              { 56432, 10, -4 },
              { -63672, 10, -4 },
              { -63683, 10, -4 },
              { -57936, 10, -4 },
              { -7386, 10, -3 },
              { -50104, 10, -4 },
              { -3352, 10, -4 },
              { -3, 10, -1 },
              { 16411, 10, -4 },
              { -227, 10, -3 },
              { 36121, 10, -4 },
              { -4135, 10, -3 },
              { -63092, 10, -4 },
              { -52049, 10, -4 },
              { -26694, 10, -4 },
              { -72087, 10, -4 },
              { -61311, 10, -4 },
              { -17071, 10, -4 },
              { 3642, 10, -4 },
              { 17453, 10, -4 },
              { 4212, 10, -4 },
              { 23405, 10, -4 },
              { 43097, 10, -4 },
              { 2484, 10, -3 },
              { 56681, 10, -4 },
              { 37965, 10, -4 },
              { 67184, 10, -4 },
              { -1569, 10, -3 },
              { 59222, 10, -4 },
              { 80226, 10, -4 },
              { -24119, 10, -4 },
              { -20593, 10, -4 },
              { 64843, 10, -4 },
              { 72263, 10, -4 },
              { -42356, 10, -4 },
              { 82764, 10, -4 },
              { -37451, 10, -4 },
              { -33927, 10, -4 },
              { -56613, 10, -4 },
              { -43729, 10, -4 },
              { -42657, 10, -4 },
              { -61771, 10, -4 },
              { -67938, 10, -4 },
              { -56466, 10, -4 },
              { -4255, 10, -3 },
              { -2447, 10, -3 },
              { -24789, 10, -4 },
              { -68001, 10, -4 },
              { -81966, 10, -4 },
              { -63256, 10, -4 },
              { -56863, 10, -4 },
              { -19358, 10, -4 },
              { -18479, 10, -4 },
              { 1482, 10, -4 },
              { 20622, 10, -4 },
              { 3496, 10, -4 },
              { 43817, 10, -4 },
              { 51158, 10, -4 },
              { 88565, 10, -4 },
              { -20509, 10, -4 },
              { -14137, 10, -4 },
              { 74241, 10, -4 },
              { 92918, 10, -4 },
              { -43854, 10, -4 },
              { -37659, 10, -4 }
            },
            y {
              { -15496, 10, -4 },
              { -3433, 10, -4 },
              { 5471, 10, -4 },
              { -24673, 10, -4 },
              { -34298, 10, -4 },
              { -45574, 10, -4 },
              { 26983, 10, -4 },
              { 3131, 10, -3 },
              { 27211, 10, -4 },
              { 4529, 10, -4 },
              { 18308, 10, -4 },
              { -1846, 10, -3 },
              { 9479, 10, -4 },
              { 28735, 10, -4 },
              { 36538, 10, -4 },
              { 19099, 10, -4 },
              { 29165, 10, -4 },
              { 39034, 10, -4 },
              { 21999, 10, -4 },
              { 26713, 10, -4 },
              { 16171, 10, -4 },
              { -4842, 10, -4 },
              { -5867, 10, -4 },
              { 7813, 10, -4 },
              { -1228, 10, -4 },
              { -15803, 10, -4 },
              { 1619, 10, -4 },
              { -13993, 10, -4 },
              { 765, 10, -4 },
              { -22152, 10, -4 },
              { 5278, 10, -4 },
              { 3571, 10, -4 },
              { -14173, 10, -4 },
              { -338, 10, -2 },
              { -3119, 10, -4 },
              { 8082, 10, -4 },
              { -29485, 10, -4 },
              { 7228, 10, -4 },
              { -17839, 10, -4 },
              { -37465, 10, -4 },
              { -33401, 10, -4 },
              { 19224, 10, -4 },
              { 3658, 10, -3 },
              { 45982, 10, -4 },
              { 29379, 10, -4 },
              { 1118, 10, -3 },
              { 15392, 10, -4 },
              { 38916, 10, -4 },
              { 21661, 10, -4 },
              { 46825, 10, -4 },
              { 42363, 10, -4 },
              { 12774, 10, -4 },
              { 29204, 10, -4 },
              { 17292, 10, -4 },
              { 34626, 10, -4 },
              { 36116, 10, -4 },
              { -25784, 10, -4 },
              { -25984, 10, -4 },
              { -22355, 10, -4 },
              { 6002, 10, -4 },
              { 2973, 10, -4 },
              { -5123, 10, -4 },
              { -40105, 10, -4 },
              { 10932, 10, -4 },
              { 9412, 10, -4 },
              { -1153, 10, -3 },
              { -46554, 10, -4 }
            },
            z {
              { -14115, 10, -4 },
              { -20198, 10, -4 },
              { -19136, 10, -4 },
              { 10378, 10, -4 },
              { -9057, 10, -4 },
              { 8627, 10, -4 },
              { 14689, 10, -4 },
              { -379, 10, -4 },
              { -14565, 10, -4 },
              { -9788, 10, -4 },
              { -6143, 10, -4 },
              { -4859, 10, -4 },
              { 221, 10, -3 },
              { -11795, 10, -4 },
              { -4839, 10, -4 },
              { 7563, 10, -4 },
              { -7427, 10, -4 },
              { 7234, 10, -4 },
              { 19339, 10, -4 },
              { -1903, 10, -3 },
              { -9953, 10, -4 },
              { -1078, 10, -4 },
              { -5271, 10, -4 },
              { -1678, 10, -4 },
              { 6712, 10, -4 },
              { 3613, 10, -4 },
              { 10683, 10, -4 },
              { 7608, 10, -4 },
              { 1542, 10, -4 },
              { -3016, 10, -4 },
              { 23902, 10, -4 },
              { 5622, 10, -4 },
              { 4721, 10, -4 },
              { -8922, 10, -4 },
              { -12707, 10, -4 },
              { 2798, 10, -3 },
              { 642, 10, -4 },
              { 18841, 10, -4 },
              { 6549, 10, -4 },
              { -7093, 10, -4 },
              { 2596, 10, -4 },
              { -1673, 10, -3 },
              { -19367, 10, -4 },
              { -10242, 10, -4 },
              { -11607, 10, -4 },
              { 1371, 10, -4 },
              { 11537, 10, -4 },
              { -289, 10, -3 },
              { 333, 10, -4 },
              { 13785, 10, -4 },
              { 3895, 10, -4 },
              { 24904, 10, -4 },
              { 26311, 10, -4 },
              { -24155, 10, -4 },
              { -26492, 10, -4 },
              { -14538, 10, -4 },
              { 4331, 10, -4 },
              { -8527, 10, -4 },
              { 11278, 10, -4 },
              { 31163, 10, -4 },
              { -1317, 10, -4 },
              { 9535, 10, -4 },
              { -14982, 10, -4 },
              { 38272, 10, -4 },
              { 2202, 10, -3 },
              { 12649, 10, -4 },
              { -11737, 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 "009D59AA00000001"
              },
              {
                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 { 1176846, 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 { 55859, 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 {
                  "10290309 65 17973998458132261437",
                  "10554248 39 14549026485631520712",
                  "10951579 204 18270699579254593988",
                  "12133447 93 18340216232396900638",
                  "13383665 225 18261406563638991502",
                  "13383668 254 16343123853942919552",
                  "13540713 5 18041850634879527652",
                  "14294032 229 18187646856143720412",
                  "14395042 24 18336274531341901555",
                  "15131766 46 15142405453468793534",
                  "15264996 74 18343009001269978567",
                  "15328684 2 17968641766430808032",
                  "15400415 2 17759515574162927397",
                  "15444296 121 18115035202729346683",
                  "23522609 53 17749689457840670196",
                  "244849 19 17345493533940040556",
                  "255183 313 18262230028469640709",
                  "397830 11 18129656521651909744",
                  "4403749 210 18116425948138268725",
                  "58083652 198 16370721573855898300",
                  "59521120 56 18411985758107928837",
                  "6009941 240 18202843249601221352"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 76436, 10, -2 },
                  { 244, 10, -1 },
                  { 535, 10, -2 },
                  { 186, 10, -2 },
                  { 196, 10, -1 },
                  { 226, 10, -2 },
                  { -41, 10, -2 },
                  { -783, 10, -2 },
                  { -993, 10, -2 },
                  { -1854, 10, -2 },
                  { 43, 10, -2 },
                  { 252, 10, -2 },
                  { -94, 10, -2 },
                  { 56, 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 { 1670881, 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 { 4162, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              31,
              55,
              25,
              30,
              10,
              60,
              22,
              51,
              38,
              19,
              28,
              26,
              44,
              56,
              39,
              5,
              53,
              33,
              36,
              20,
              29,
              27,
              32,
              18,
              50,
              52,
              16,
              21,
              64,
              47,
              37,
              59,
              68,
              3,
              35,
              23,
              42,
              57,
              49,
              4,
              9,
              43,
              24,
              46,
              63,
              61,
              58,
              54,
              17,
              45,
              13,
              14,
              41,
              66,
              67,
              7,
              8,
              34,
              48,
              40,
              62,
              11,
              12,
              6,
              2,
              15,
              65
            }
          }
        }
      }
    },
    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 {
          "50",
          "1 -0.34",
          "10 -0.62",
          "11 -0.62",
          "12 -0.6",
          "13 -0.62",
          "14 0.27",
          "15 0.27",
          "16 0.27",
          "18 0.28",
          "19 0.28",
          "2 -0.34",
          "20 0.37",
          "21 0.72",
          "23 0.41",
          "24 0.62",
          "25 0.31",
          "26 -0.15",
          "28 -0.15",
          "29 -0.14",
          "3 -0.34",
          "30 0.1",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 1.16",
          "36 -0.15",
          "37 -0.14",
          "38 -0.15",
          "39 -0.15",
          "4 -0.34",
          "40 -0.15",
          "41 1.16",
          "5 -0.34",
          "56 0.4",
          "57 0.15",
          "58 0.4",
          "59 0.15",
          "6 -0.34",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "7 -0.56",
          "8 -0.81",
          "9 -0.87"
        }
      },
      {
        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 { 112, 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 {
          "11",
          "1 12 donor",
          "1 13 acceptor",
          "1 7 acceptor",
          "1 8 cation",
          "1 9 donor",
          "4 9 10 11 21 cation",
          "6 10 11 21 22 23 24 rings",
          "6 13 22 24 25 26 28 rings",
          "6 27 29 31 32 36 38 rings",
          "6 30 33 34 37 39 40 rings",
          "6 7 8 15 16 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 41,
      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 12
    }
  }
}