PC-Compounds ::= {
  {
    id {
      id cid 69797426
    },
    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
      },
      element {
        cl,
        f,
        o,
        o,
        o,
        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,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        24,
        27,
        27,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        33,
        33,
        33
      },
      aid2 {
        32,
        28,
        12,
        13,
        18,
        19,
        26,
        33,
        10,
        11,
        14,
        23,
        26,
        25,
        27,
        55,
        25,
        26,
        12,
        34,
        35,
        13,
        36,
        37,
        16,
        38,
        17,
        39,
        15,
        40,
        41,
        18,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        20,
        21,
        23,
        52,
        24,
        53,
        23,
        24,
        25,
        54,
        28,
        29,
        30,
        31,
        56,
        32,
        57,
        32,
        58,
        59,
        60,
        61
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 3,
        top 10,
        bottom 16,
        below 38,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 3,
        top 11,
        bottom 17,
        below 39,
        parity any,
        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,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61
        },
        conformers {
          {
            x {
              { 7449, 10, -3 },
              { 49791, 10, -4 },
              { -50771, 10, -4 },
              { -30871, 10, -4 },
              { 25219, 10, -4 },
              { -49804, 10, -4 },
              { 6801, 10, -4 },
              { 29706, 10, -4 },
              { 27563, 10, -4 },
              { -59637, 10, -4 },
              { -46781, 10, -4 },
              { -54121, 10, -4 },
              { -41512, 10, -4 },
              { -54783, 10, -4 },
              { -52906, 10, -4 },
              { -64482, 10, -4 },
              { -27444, 10, -4 },
              { -38254, 10, -4 },
              { -17838, 10, -4 },
              { -11925, 10, -4 },
              { -10523, 10, -4 },
              { 8568, 10, -4 },
              { 1283, 10, -4 },
              { 2695, 10, -4 },
              { 21728, 10, -4 },
              { 19639, 10, -4 },
              { 40344, 10, -4 },
              { 50288, 10, -4 },
              { 40964, 10, -4 },
              { 60848, 10, -4 },
              { 51522, 10, -4 },
              { 61466, 10, -4 },
              { 38741, 10, -4 },
              { -61853, 10, -4 },
              { -69052, 10, -4 },
              { -55862, 10, -4 },
              { -39287, 10, -4 },
              { -45216, 10, -4 },
              { -41064, 10, -4 },
              { -6533, 10, -3 },
              { -49289, 10, -4 },
              { -58909, 10, -4 },
              { -56536, 10, -4 },
              { -67419, 10, -4 },
              { -60475, 10, -4 },
              { -73438, 10, -4 },
              { -20201, 10, -4 },
              { -24449, 10, -4 },
              { -26783, 10, -4 },
              { -37353, 10, -4 },
              { -34682, 10, -4 },
              { -17828, 10, -4 },
              { -14619, 10, -4 },
              { 8133, 10, -4 },
              { 28929, 10, -4 },
              { 33275, 10, -4 },
              { 68522, 10, -4 },
              { 51861, 10, -4 },
              { 41718, 10, -4 },
              { 45354, 10, -4 },
              { 39848, 10, -4 }
            },
            y {
              { -34691, 10, -4 },
              { -4541, 10, -4 },
              { -2688, 10, -3 },
              { 21061, 10, -4 },
              { 29748, 10, -4 },
              { -2819, 10, -4 },
              { 27046, 10, -4 },
              { 13, 10, -2 },
              { 15627, 10, -4 },
              { -1333, 10, -3 },
              { -2857, 10, -4 },
              { -2697, 10, -3 },
              { -16557, 10, -4 },
              { 10266, 10, -4 },
              { 12061, 10, -4 },
              { -37938, 10, -4 },
              { -19618, 10, -4 },
              { 10903, 10, -4 },
              { 18187, 10, -4 },
              { 24023, 10, -4 },
              { 9472, 10, -4 },
              { 12521, 10, -4 },
              { 21339, 10, -4 },
              { 6613, 10, -4 },
              { 10086, 10, -4 },
              { 23881, 10, -4 },
              { -7239, 10, -4 },
              { -9995, 10, -4 },
              { -1297, 10, -3 },
              { -18484, 10, -4 },
              { -21462, 10, -4 },
              { -24218, 10, -4 },
              { 26433, 10, -4 },
              { -13729, 10, -4 },
              { -11308, 10, -4 },
              { -489, 10, -4 },
              { 4796, 10, -4 },
              { -29536, 10, -4 },
              { -16621, 10, -4 },
              { 11662, 10, -4 },
              { 18279, 10, -4 },
              { 4914, 10, -4 },
              { 22071, 10, -4 },
              { -38647, 10, -4 },
              { -4763, 10, -3 },
              { -36121, 10, -4 },
              { -12502, 10, -4 },
              { -29735, 10, -4 },
              { -19139, 10, -4 },
              { 12459, 10, -4 },
              { 8, 10, -2 },
              { 3081, 10, -3 },
              { 4946, 10, -4 },
              { -244, 10, -4 },
              { 3016, 10, -4 },
              { -11088, 10, -4 },
              { -20541, 10, -4 },
              { -25881, 10, -4 },
              { 31819, 10, -4 },
              { 29613, 10, -4 },
              { 15713, 10, -4 }
            },
            z {
              { 4462, 10, -4 },
              { -27874, 10, -4 },
              { 1641, 10, -3 },
              { -15382, 10, -4 },
              { 27122, 10, -4 },
              { 1187, 10, -4 },
              { 13357, 10, -4 },
              { -9564, 10, -4 },
              { 8976, 10, -4 },
              { -1788, 10, -4 },
              { 15565, 10, -4 },
              { 2493, 10, -4 },
              { 20003, 10, -4 },
              { -3022, 10, -4 },
              { -18052, 10, -4 },
              { 352, 10, -4 },
              { 14881, 10, -4 },
              { -2203, 10, -3 },
              { -12249, 10, -4 },
              { -1005, 10, -4 },
              { -20241, 10, -4 },
              { -5645, 10, -4 },
              { 2505, 10, -4 },
              { -16967, 10, -4 },
              { -1818, 10, -4 },
              { 16003, 10, -4 },
              { -6251, 10, -4 },
              { -15639, 10, -4 },
              { 6452, 10, -4 },
              { -12323, 10, -4 },
              { 9766, 10, -4 },
              { 377, 10, -4 },
              { 29936, 10, -4 },
              { -12506, 10, -4 },
              { 3499, 10, -4 },
              { 21273, 10, -4 },
              { 17928, 10, -4 },
              { -3366, 10, -4 },
              { 30958, 10, -4 },
              { -324, 10, -4 },
              { 2088, 10, -4 },
              { -23774, 10, -4 },
              { -20705, 10, -4 },
              { -10164, 10, -4 },
              { 3518, 10, -4 },
              { 6397, 10, -4 },
              { 18973, 10, -4 },
              { 17813, 10, -4 },
              { 3968, 10, -4 },
              { -32845, 10, -4 },
              { -19684, 10, -4 },
              { 5132, 10, -4 },
              { -29218, 10, -4 },
              { -23403, 10, -4 },
              { -19553, 10, -4 },
              { 13898, 10, -4 },
              { -1974, 10, -3 },
              { 19691, 10, -4 },
              { 38982, 10, -4 },
              { 21805, 10, -4 },
              { 31893, 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 "0429063200000001"
              },
              {
                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 { 1053489, 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 { 50919, 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 {
                  "105312 117 10881700021552592112",
                  "11135609 99 18189332382554196318",
                  "11621639 307 13479406115837226103",
                  "11763389 116 18337955558759684886",
                  "12422481 6 16128103247386363604",
                  "12559416 39 17757536831248321931",
                  "1361 87 18337386050532263231",
                  "13690498 29 17095525072341460957",
                  "13782708 43 18410011048141279031",
                  "14910302 57 18261103115314233617",
                  "14950920 106 17846509170654145211",
                  "14951699 99 12175615188092123618",
                  "15021287 119 17131829850261599421",
                  "15082195 135 16806473421217485646",
                  "15183329 4 17022625264495814554",
                  "15530120 55 17168441427156448862",
                  "16112460 7 17561073739880042790",
                  "18603816 31 18116444656487523433",
                  "19841028 212 17844235441023167351",
                  "21796203 349 17704074010602061664",
                  "23559900 14 18259702311224845517",
                  "244849 19 18340473556218741185",
                  "392239 28 13614524030701787315",
                  "42626532 9 18408329878131531393",
                  "437795 51 18129947896823642672",
                  "437815 12 18342461413286070370",
                  "44880168 125 18187370948151188379",
                  "484985 159 18338242566370489137",
                  "508706 21 17894627102463569347",
                  "563151 74 17273124924419797776",
                  "58902169 19 16443919245551432510",
                  "6371380 46 18267860589383463341",
                  "7918774 8 18201730509178742046",
                  "8863177 126 18411135861516146423"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 63619, 10, -2 },
                  { 1851, 10, -2 },
                  { 436, 10, -2 },
                  { 253, 10, -2 },
                  { 38, 10, -1 },
                  { 181, 10, -2 },
                  { -53, 10, -2 },
                  { 2138, 10, -2 },
                  { 104, 10, -2 },
                  { -16, 10, -2 },
                  { -213, 10, -2 },
                  { 99, 10, -2 },
                  { -157, 10, -2 },
                  { 451, 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 { 1350105, 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 { 3583, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              44,
              62,
              2,
              61,
              45,
              55,
              42,
              29,
              24,
              47,
              56,
              7,
              14,
              34,
              72,
              69,
              22,
              58,
              26,
              18,
              20,
              67,
              15,
              13,
              48,
              9,
              64,
              30,
              46,
              35,
              40,
              65,
              77,
              68,
              75,
              74,
              66,
              3,
              63,
              49,
              70,
              21,
              4,
              73,
              32,
              33,
              11,
              19,
              57,
              54,
              23,
              78,
              12,
              79,
              31,
              71,
              51,
              50,
              39,
              52,
              36,
              5,
              16,
              76,
              38,
              6,
              41,
              10,
              60,
              43,
              17,
              25,
              53,
              59,
              28,
              37,
              8,
              27
            }
          }
        }
      }
    },
    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 {
          "36",
          "1 -0.18",
          "10 0.27",
          "11 0.27",
          "12 0.28",
          "13 0.28",
          "14 0.27",
          "18 0.28",
          "19 0.08",
          "2 -0.19",
          "20 -0.15",
          "21 -0.15",
          "23 0.31",
          "24 -0.15",
          "25 0.41",
          "26 0.7",
          "27 0.1",
          "28 0.19",
          "29 -0.15",
          "3 -0.56",
          "30 -0.15",
          "31 -0.15",
          "32 0.18",
          "33 0.28",
          "4 -0.36",
          "5 -0.36",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.4",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "6 -0.81",
          "7 -0.62",
          "8 -0.6",
          "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 { 92, 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 {
          "10",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 cation",
          "1 8 donor",
          "3 7 9 26 cation",
          "3 8 9 25 cation",
          "6 19 20 21 22 23 24 rings",
          "6 27 28 29 30 31 32 rings",
          "6 3 6 10 11 12 13 rings",
          "6 7 9 22 23 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}