PC-Compounds ::= {
  {
    id {
      id cid 69332953
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        32,
        32,
        32
      },
      aid2 {
        16,
        20,
        25,
        23,
        26,
        32,
        33,
        63,
        33,
        11,
        16,
        39,
        16,
        17,
        46,
        23,
        24,
        50,
        29,
        33,
        59,
        12,
        13,
        34,
        14,
        35,
        36,
        15,
        37,
        38,
        40,
        41,
        42,
        43,
        44,
        45,
        19,
        21,
        19,
        20,
        23,
        47,
        22,
        22,
        48,
        49,
        26,
        51,
        52,
        27,
        28,
        53,
        54,
        30,
        55,
        31,
        56,
        30,
        31,
        57,
        58,
        60,
        61,
        62
      },
      order {
        double,
        single,
        single,
        double,
        single,
        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,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63
        },
        conformers {
          {
            x {
              { -43785, 10, -4 },
              { 16298, 10, -4 },
              { 2788, 10, -4 },
              { 4414, 10, -3 },
              { 61533, 10, -4 },
              { 45776, 10, -4 },
              { -58373, 10, -4 },
              { -36888, 10, -4 },
              { 15629, 10, -4 },
              { 50688, 10, -4 },
              { -69797, 10, -4 },
              { -81398, 10, -4 },
              { -74266, 10, -4 },
              { -77539, 10, -4 },
              { -63165, 10, -4 },
              { -45978, 10, -4 },
              { -2337, 10, -3 },
              { -2396, 10, -4 },
              { -15727, 10, -4 },
              { 3291, 10, -4 },
              { -1768, 10, -3 },
              { -4351, 10, -4 },
              { 5409, 10, -4 },
              { 24079, 10, -4 },
              { 24842, 10, -4 },
              { 36475, 10, -4 },
              { 33671, 10, -4 },
              { 24629, 10, -4 },
              { 42071, 10, -4 },
              { 42285, 10, -4 },
              { 33245, 10, -4 },
              { 55915, 10, -4 },
              { 5195, 10, -3 },
              { -66963, 10, -4 },
              { -8984, 10, -3 },
              { -84912, 10, -4 },
              { -82758, 10, -4 },
              { -77752, 10, -4 },
              { -59435, 10, -4 },
              { -69931, 10, -4 },
              { -86302, 10, -4 },
              { -73687, 10, -4 },
              { -54922, 10, -4 },
              { -59181, 10, -4 },
              { -67053, 10, -4 },
              { -4033, 10, -3 },
              { -20255, 10, -4 },
              { -22949, 10, -4 },
              { -101, 10, -4 },
              { 17196, 10, -4 },
              { 26883, 10, -4 },
              { 1835, 10, -3 },
              { 42486, 10, -4 },
              { 33648, 10, -4 },
              { 33877, 10, -4 },
              { 17983, 10, -4 },
              { 49113, 10, -4 },
              { 32561, 10, -4 },
              { 56853, 10, -4 },
              { 53354, 10, -4 },
              { 62323, 10, -4 },
              { 61388, 10, -4 },
              { 62615, 10, -4 }
            },
            y {
              { 13772, 10, -4 },
              { -10994, 10, -4 },
              { -32689, 10, -4 },
              { -32119, 10, -4 },
              { 49365, 10, -4 },
              { 39098, 10, -4 },
              { 3333, 10, -4 },
              { -4538, 10, -4 },
              { -34317, 10, -4 },
              { 31957, 10, -4 },
              { 1175, 10, -3 },
              { 3454, 10, -4 },
              { 19142, 10, -4 },
              { -4151, 10, -4 },
              { 2756, 10, -3 },
              { 5014, 10, -4 },
              { -6223, 10, -4 },
              { -18055, 10, -4 },
              { -16396, 10, -4 },
              { -9538, 10, -4 },
              { 2295, 10, -4 },
              { 637, 10, -4 },
              { -28738, 10, -4 },
              { -45132, 10, -4 },
              { -316, 10, -4 },
              { -3994, 10, -3 },
              { 3659, 10, -4 },
              { 6464, 10, -4 },
              { 21199, 10, -4 },
              { 14417, 10, -4 },
              { 17221, 10, -4 },
              { -27064, 10, -4 },
              { 39874, 10, -4 },
              { 19253, 10, -4 },
              { 10072, 10, -4 },
              { -377, 10, -3 },
              { 25664, 10, -4 },
              { 11946, 10, -4 },
              { -414, 10, -3 },
              { -11751, 10, -4 },
              { -9261, 10, -4 },
              { 2658, 10, -4 },
              { 21341, 10, -4 },
              { 34719, 10, -4 },
              { 33205, 10, -4 },
              { -11115, 10, -4 },
              { -23027, 10, -4 },
              { 10372, 10, -4 },
              { 7288, 10, -4 },
              { -30929, 10, -4 },
              { -50827, 10, -4 },
              { -51645, 10, -4 },
              { -48406, 10, -4 },
              { -33795, 10, -4 },
              { -1592, 10, -4 },
              { 3455, 10, -4 },
              { 17408, 10, -4 },
              { 21974, 10, -4 },
              { 34324, 10, -4 },
              { -2057, 10, -3 },
              { -35272, 10, -4 },
              { -21162, 10, -4 },
              { 55092, 10, -4 }
            },
            z {
              { -10134, 10, -4 },
              { -12283, 10, -4 },
              { 18563, 10, -4 },
              { 1846, 10, -4 },
              { 5722, 10, -4 },
              { 18169, 10, -4 },
              { 4446, 10, -4 },
              { 2837, 10, -4 },
              { -676, 10, -4 },
              { -3717, 10, -4 },
              { 1686, 10, -4 },
              { -404, 10, -3 },
              { 14391, 10, -4 },
              { -16665, 10, -4 },
              { 20559, 10, -4 },
              { -1799, 10, -4 },
              { -968, 10, -4 },
              { 99, 10, -3 },
              { 4747, 10, -4 },
              { -848, 10, -3 },
              { -10437, 10, -4 },
              { -14194, 10, -4 },
              { 7076, 10, -4 },
              { 3857, 10, -4 },
              { -10152, 10, -4 },
              { 10911, 10, -4 },
              { -20193, 10, -4 },
              { 2035, 10, -4 },
              { -5858, 10, -4 },
              { -18047, 10, -4 },
              { 4182, 10, -4 },
              { 7989, 10, -4 },
              { 7636, 10, -4 },
              { -5797, 10, -4 },
              { -6322, 10, -4 },
              { 3434, 10, -4 },
              { 1202, 10, -3 },
              { 21905, 10, -4 },
              { 11238, 10, -4 },
              { -14635, 10, -4 },
              { -20781, 10, -4 },
              { -24322, 10, -4 },
              { 24183, 10, -4 },
              { 133, 10, -2 },
              { 29095, 10, -4 },
              { 9787, 10, -4 },
              { 12088, 10, -4 },
              { -15316, 10, -4 },
              { -21668, 10, -4 },
              { -10116, 10, -4 },
              { -5064, 10, -4 },
              { 10534, 10, -4 },
              { 1442, 10, -3 },
              { 19542, 10, -4 },
              { -29703, 10, -4 },
              { 10088, 10, -4 },
              { -25959, 10, -4 },
              { 13873, 10, -4 },
              { -11454, 10, -4 },
              { 16417, 10, -4 },
              { 11351, 10, -4 },
              { 59, 10, -3 },
              { 13613, 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 "0421EFD900000001"
              },
              {
                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 { 868613, 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 { 711, 10, -1 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10675989 125 18412549808116803376",
                  "12522641 24 18338518538897962055",
                  "12925494 130 18261677077279309770",
                  "13533116 47 18262242114523305935",
                  "13955234 65 18262238811451102531",
                  "14170010 4 18189616055530717506",
                  "14415360 78 18051114093548167565",
                  "14565420 104 18410291440733437889",
                  "14739800 52 18342178843340716481",
                  "14849402 71 18338238150510982810",
                  "15927050 60 18337954627342203046",
                  "17980427 26 18341882022424576926",
                  "21033648 29 18264215888171786884",
                  "23191077 185 18059849584923622693",
                  "23559900 14 17895487954778653279",
                  "249057 25 18130224836214129771",
                  "350125 39 18042690498485396943",
                  "3504750 166 11819264591165252225",
                  "5104073 3 18188787067567265579",
                  "5385378 56 18334863800606463324",
                  "57091435 61 18343022211582422985",
                  "9849439 229 18265330784498744644",
                  "9896288 288 17756147048903370434",
                  "9981440 41 18118684550757644594"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 62398, 10, -2 },
                  { 197, 10, -1 },
                  { 589, 10, -2 },
                  { 166, 10, -2 },
                  { 4007, 10, -2 },
                  { 49, 10, -2 },
                  { 5, 10, -2 },
                  { 1626, 10, -2 },
                  { -264, 10, -2 },
                  { -1511, 10, -2 },
                  { -356, 10, -2 },
                  { 38, 10, -2 },
                  { 6, 10, -1 },
                  { -179, 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 { 1293359, 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 { 3546, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              3,
              19,
              16,
              14,
              4,
              22,
              12,
              17,
              21,
              11,
              10,
              15,
              26,
              20,
              5,
              27,
              24,
              7,
              23,
              28,
              13,
              8,
              6,
              25,
              9,
              2,
              18
            }
          }
        }
      }
    },
    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 {
          "41",
          "1 -0.57",
          "10 -0.55",
          "11 0.3",
          "16 0.69",
          "17 0.12",
          "18 0.09",
          "19 -0.15",
          "2 -0.17",
          "20 0.08",
          "21 -0.15",
          "22 -0.15",
          "23 0.54",
          "24 0.3",
          "25 0.08",
          "26 0.28",
          "27 -0.15",
          "28 -0.15",
          "29 0.12",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 0.28",
          "33 0.78",
          "39 0.37",
          "4 -0.56",
          "46 0.37",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.65",
          "50 0.37",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.37",
          "6 -0.57",
          "63 0.5",
          "7 -0.73",
          "8 -0.55",
          "9 -0.73"
        }
      },
      {
        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 { 15, 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 {
          "14",
          "1 1 acceptor",
          "1 10 donor",
          "1 14 hydrophobe",
          "1 15 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 donor",
          "1 9 donor",
          "3 5 6 33 anion",
          "6 17 18 19 20 21 22 rings",
          "6 25 27 28 29 30 31 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      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
    }
  }
}