PC-Compounds ::= {
  {
    id {
      id cid 9799246
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        18,
        19,
        8,
        11,
        14,
        13,
        16,
        17,
        15,
        18,
        19,
        17,
        22,
        17,
        23,
        10,
        13,
        25,
        11,
        12,
        15,
        26,
        12,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        16,
        35,
        36,
        37,
        38,
        39,
        40,
        20,
        21,
        21,
        41,
        42,
        43,
        44,
        24,
        46,
        24,
        45,
        47
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 3,
        top 10,
        bottom 13,
        below 25,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 11,
        top 12,
        bottom 15,
        below 26,
        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
        },
        conformers {
          {
            x {
              { 51708, 10, -4 },
              { 43077, 10, -4 },
              { -3777, 10, -4 },
              { -31084, 10, -4 },
              { 4467, 10, -3 },
              { -47269, 10, -4 },
              { -53894, 10, -4 },
              { -7106, 10, -4 },
              { 20583, 10, -4 },
              { 3868, 10, -4 },
              { 9173, 10, -4 },
              { 17572, 10, -4 },
              { -20584, 10, -4 },
              { -14357, 10, -4 },
              { 33905, 10, -4 },
              { -27841, 10, -4 },
              { -4452, 10, -3 },
              { 52587, 10, -4 },
              { 48268, 10, -4 },
              { 62774, 10, -4 },
              { 59907, 10, -4 },
              { -60323, 10, -4 },
              { -66746, 10, -4 },
              { -70592, 10, -4 },
              { -7917, 10, -4 },
              { 21027, 10, -4 },
              { 1543, 10, -4 },
              { 422, 10, -3 },
              { 11379, 10, -4 },
              { 8767, 10, -4 },
              { 25088, 10, -4 },
              { 17782, 10, -4 },
              { -23037, 10, -4 },
              { -19826, 10, -4 },
              { -15212, 10, -4 },
              { -11891, 10, -4 },
              { 35976, 10, -4 },
              { 3357, 10, -3 },
              { -27621, 10, -4 },
              { -35304, 10, -4 },
              { 61608, 10, -4 },
              { 72842, 10, -4 },
              { 68483, 10, -4 },
              { 572, 10, -2 },
              { -74113, 10, -4 },
              { -62369, 10, -4 },
              { -80981, 10, -4 }
            },
            y {
              { -5572, 10, -4 },
              { 5875, 10, -4 },
              { 10996, 10, -4 },
              { 2598, 10, -4 },
              { 2517, 10, -4 },
              { -14305, 10, -4 },
              { 8218, 10, -4 },
              { -2607, 10, -4 },
              { 6101, 10, -4 },
              { -1259, 10, -3 },
              { 15507, 10, -4 },
              { -8226, 10, -4 },
              { -7259, 10, -4 },
              { 20433, 10, -4 },
              { 10861, 10, -4 },
              { 16427, 10, -4 },
              { -1289, 10, -4 },
              { -4936, 10, -4 },
              { 782, 10, -4 },
              { -1243, 10, -3 },
              { -8685, 10, -4 },
              { -17707, 10, -4 },
              { 4124, 10, -4 },
              { -8834, 10, -4 },
              { -2582, 10, -4 },
              { 6199, 10, -4 },
              { -22532, 10, -4 },
              { -13577, 10, -4 },
              { 25539, 10, -4 },
              { 1628, 10, -3 },
              { -15239, 10, -4 },
              { -8896, 10, -4 },
              { -16921, 10, -4 },
              { -883, 10, -3 },
              { 20998, 10, -4 },
              { 30496, 10, -4 },
              { 21016, 10, -4 },
              { 11175, 10, -4 },
              { 17372, 10, -4 },
              { 23524, 10, -4 },
              { -23183, 10, -4 },
              { -9375, 10, -4 },
              { -3699, 10, -4 },
              { -17469, 10, -4 },
              { 11806, 10, -4 },
              { -28114, 10, -4 },
              { -11841, 10, -4 }
            },
            z {
              { -22103, 10, -4 },
              { 21823, 10, -4 },
              { 1258, 10, -4 },
              { -281, 10, -4 },
              { -1298, 10, -4 },
              { 2823, 10, -4 },
              { -2614, 10, -4 },
              { -3392, 10, -4 },
              { 72, 10, -4 },
              { 659, 10, -4 },
              { -4089, 10, -4 },
              { -44, 10, -2 },
              { 2441, 10, -4 },
              { -2616, 10, -4 },
              { -569, 10, -3 },
              { 3356, 10, -4 },
              { -13, 10, -4 },
              { -9918, 10, -4 },
              { 11987, 10, -4 },
              { -1829, 10, -4 },
              { 12616, 10, -4 },
              { 2992, 10, -4 },
              { -2278, 10, -4 },
              { 496, 10, -4 },
              { -14364, 10, -4 },
              { 11037, 10, -4 },
              { -3344, 10, -4 },
              { 1159, 10, -3 },
              { -222, 10, -4 },
              { -15041, 10, -4 },
              { -607, 10, -4 },
              { -15353, 10, -4 },
              { -2151, 10, -4 },
              { 1328, 10, -3 },
              { -13553, 10, -4 },
              { 986, 10, -4 },
              { -2106, 10, -4 },
              { -16639, 10, -4 },
              { 14288, 10, -4 },
              { -4, 10, -2 },
              { -3466, 10, -4 },
              { -4823, 10, -4 },
              { 17226, 10, -4 },
              { 18547, 10, -4 },
              { -437, 10, -3 },
              { 5267, 10, -4 },
              { 699, 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 "0095864E00000001"
              },
              {
                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 { 483737, 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 { 45694, 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 {
                  "10 15 18130779092890032368",
                  "106641 1 18411129265395971856",
                  "11524674 6 17561082523326086303",
                  "11646440 116 18060706104138918225",
                  "11719270 70 18411979152696842143",
                  "11796584 16 16877949355675702058",
                  "11963148 33 18335696161069712107",
                  "12166972 35 17676210190614539797",
                  "12236239 1 17748828518286277396",
                  "12516196 113 18060700598354886625",
                  "12616971 3 17774715463238075437",
                  "13288520 33 18409168823099240949",
                  "13533116 47 16950555554776586138",
                  "13668630 136 17894631439731626674",
                  "13782708 43 17846219933917552927",
                  "13862211 1 18407760343696955499",
                  "13914758 101 16588017966627346109",
                  "1420 363 18273497875128167175",
                  "14251752 14 17676199153054698549",
                  "14251764 18 18260547840483018964",
                  "14294032 229 17898294900991701149",
                  "15048467 5 11167940268619782922",
                  "15183329 4 15430031054689907353",
                  "15348495 7 17560794497991121939",
                  "15419008 47 17917989460526159928",
                  "15927050 60 17692533729335178820",
                  "17349148 13 18259708899693491140",
                  "18222031 100 18186804681887162308",
                  "20028762 73 18413672426252121310",
                  "20157964 124 16200148807711515498",
                  "21130935 74 18273215291886929155",
                  "21150785 3 17749115504270453644",
                  "21267235 1 18410017632294176831",
                  "21781051 124 18261127299674366387",
                  "220451 1 16660644063985009371",
                  "22224240 67 16487253279592885023",
                  "22956985 138 17828196598246669178",
                  "23035841 295 18334859416141186251",
                  "23081809 10 17385445410159063381",
                  "23198884 109 15357697483766242069",
                  "23402539 116 18409726283783810231",
                  "23522609 53 17678485011363748189",
                  "23536379 177 15864066564168446653",
                  "23559900 14 18264204880545237857",
                  "29717793 49 17167865240656496054",
                  "3004659 81 18113338630396344292",
                  "335352 9 18408323298683920277",
                  "3411729 13 18193272121494729032",
                  "397830 11 17345461772820611235",
                  "4340502 62 15626509393074776116",
                  "465052 167 18260550034979380526",
                  "5104073 3 18338523057515086897",
                  "559249 180 18334292068368035667",
                  "5758199 1 8935006984352528157",
                  "59682541 52 14851593376063514722",
                  "59755656 215 18411984637137860199",
                  "59755656 520 17168142369237749027",
                  "6138700 20 18334013878550988483"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 45727, 10, -2 },
                  { 1882, 10, -2 },
                  { 167, 10, -2 },
                  { 114, 10, -2 },
                  { 842, 10, -2 },
                  { 27, 10, -2 },
                  { -7, 10, -2 },
                  { -706, 10, -2 },
                  { -56, 10, -2 },
                  { 112, 10, -2 },
                  { -2, 10, -2 },
                  { -248, 10, -2 },
                  { -5, 10, -2 },
                  { 29, 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 { 97422, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 2517, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              11,
              24,
              9,
              25,
              31,
              14,
              15,
              10,
              30,
              17,
              26,
              28,
              23,
              18,
              13,
              12,
              27,
              19,
              3,
              8,
              7,
              21,
              2,
              20,
              6,
              16,
              5,
              4,
              29,
              22
            }
          }
        }
      }
    },
    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 {
          "24",
          "1 -0.57",
          "11 0.27",
          "13 0.37",
          "14 0.27",
          "15 0.3",
          "16 0.37",
          "17 0.72",
          "18 0.57",
          "19 0.57",
          "2 -0.57",
          "20 0.06",
          "21 0.06",
          "22 0.16",
          "23 0.16",
          "24 -0.15",
          "3 -0.81",
          "4 -0.84",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.42",
          "6 -0.62",
          "7 -0.62",
          "8 0.27"
        }
      },
      {
        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 { 52, 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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 7 acceptor",
          "4 4 6 7 17 cation",
          "5 5 18 19 20 21 rings",
          "6 3 4 8 13 14 16 rings",
          "6 3 8 9 10 11 12 rings",
          "6 6 7 17 22 23 24 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}