PC-Compounds ::= {
  {
    id {
      id cid 53857243
    },
    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
      },
      element {
        cl,
        s,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21
      },
      aid2 {
        20,
        12,
        13,
        5,
        16,
        17,
        11,
        13,
        7,
        8,
        9,
        10,
        14,
        9,
        22,
        10,
        23,
        24,
        25,
        12,
        18,
        19,
        15,
        15,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        20,
        34,
        21,
        35,
        21,
        36
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 14,
        ltop 6,
        lbottom 26,
        right 15,
        rtop 13,
        rbottom 27,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 72515, 10, -4 },
              { 24473, 10, -4 },
              { -64205, 10, -4 },
              { 22335, 10, -4 },
              { -50133, 10, -4 },
              { -22302, 10, -4 },
              { -43919, 10, -4 },
              { -42433, 10, -4 },
              { -30004, 10, -4 },
              { -28517, 10, -4 },
              { 35902, 10, -4 },
              { 39068, 10, -4 },
              { 15447, 10, -4 },
              { -7599, 10, -4 },
              { 1349, 10, -4 },
              { -723, 10, -2 },
              { -70758, 10, -4 },
              { 46434, 10, -4 },
              { 52361, 10, -4 },
              { 59691, 10, -4 },
              { 62593, 10, -4 },
              { -49463, 10, -4 },
              { -46795, 10, -4 },
              { -25323, 10, -4 },
              { -22915, 10, -4 },
              { -3659, 10, -4 },
              { -2762, 10, -4 },
              { -83003, 10, -4 },
              { -70198, 10, -4 },
              { -70663, 10, -4 },
              { -81665, 10, -4 },
              { -68446, 10, -4 },
              { -67879, 10, -4 },
              { 44122, 10, -4 },
              { 54702, 10, -4 },
              { 72912, 10, -4 }
            },
            y {
              { 19127, 10, -4 },
              { -19868, 10, -4 },
              { 224, 10, -4 },
              { 5632, 10, -4 },
              { 1157, 10, -4 },
              { 3003, 10, -4 },
              { 13398, 10, -4 },
              { -10161, 10, -4 },
              { 14321, 10, -4 },
              { -9238, 10, -4 },
              { 2761, 10, -4 },
              { -1075, 10, -3 },
              { -5459, 10, -4 },
              { 3978, 10, -4 },
              { -6417, 10, -4 },
              { 11942, 10, -4 },
              { -1245, 10, -3 },
              { 12099, 10, -4 },
              { -15227, 10, -4 },
              { 771, 10, -3 },
              { -5781, 10, -4 },
              { 22484, 10, -4 },
              { -19893, 10, -4 },
              { 23939, 10, -4 },
              { -18247, 10, -4 },
              { 14055, 10, -4 },
              { -16378, 10, -4 },
              { 9604, 10, -4 },
              { 16, 10, -1 },
              { 19707, 10, -4 },
              { -11552, 10, -4 },
              { -1615, 10, -3 },
              { -19965, 10, -4 },
              { 22635, 10, -4 },
              { -25744, 10, -4 },
              { -9191, 10, -4 }
            },
            z {
              { 2202, 10, -4 },
              { -2438, 10, -4 },
              { -96, 10, -4 },
              { 787, 10, -4 },
              { 114, 10, -4 },
              { 526, 10, -4 },
              { -2354, 10, -4 },
              { 279, 10, -3 },
              { -2147, 10, -4 },
              { 2997, 10, -4 },
              { 349, 10, -4 },
              { -137, 10, -3 },
              { -572, 10, -4 },
              { 745, 10, -4 },
              { -615, 10, -4 },
              { -2791, 10, -4 },
              { 2455, 10, -4 },
              { 1464, 10, -4 },
              { -2007, 10, -4 },
              { 838, 10, -4 },
              { -876, 10, -4 },
              { -4487, 10, -4 },
              { 4816, 10, -4 },
              { -4106, 10, -4 },
              { 5317, 10, -4 },
              { 1967, 10, -4 },
              { -2108, 10, -4 },
              { -2582, 10, -4 },
              { -12749, 10, -4 },
              { 4764, 10, -4 },
              { 1901, 10, -4 },
              { 12506, 10, -4 },
              { -4981, 10, -4 },
              { 2803, 10, -4 },
              { -3345, 10, -4 },
              { -1364, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0335CBDB00000001"
              },
              {
                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 { 67581, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 25444, 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 18261107517787652472",
                  "10299344 5 17917993884647837951",
                  "10411042 1 17980200778621326158",
                  "10595046 47 18341612590166703571",
                  "10638233 991 16415196806035064984",
                  "10835480 77 18409162186911084317",
                  "10968037 39 18409448090399438415",
                  "11315181 36 18201722860638475233",
                  "11524674 6 16343702153972761503",
                  "11719270 70 18272083864832098998",
                  "11724838 91 18334293210280729934",
                  "12107183 9 17546729248890359698",
                  "12166972 35 18408326587827710444",
                  "12236239 1 18060420196476317659",
                  "125118 31 18113621170462082892",
                  "12516196 113 18342739619782093105",
                  "12730499 353 18342741806432253534",
                  "13073987 5 18335983064857437921",
                  "13533116 47 13901638385223511068",
                  "13899415 154 17203610402008511640",
                  "14170010 4 18408886252647757740",
                  "1420 363 18408045104445116307",
                  "14251732 16 18410293627135379771",
                  "14251764 18 18410292527359890917",
                  "14251764 46 18410291406383976187",
                  "14341114 176 18410579478425185244",
                  "14461889 52 18334294309924655778",
                  "14933364 13 18411702075507679356",
                  "15475509 35 16661190453388641386",
                  "15716309 27 18201718444789738999",
                  "17093844 174 18040154016504170673",
                  "17844677 252 18339931428398515856",
                  "18335252 98 18410578414006973779",
                  "19427546 62 18336548330747998774",
                  "19489759 90 17240484693763068781",
                  "20157964 124 18412827984827187954",
                  "20281389 69 18187080637704186516",
                  "20645477 70 18200878362235392078",
                  "21130935 74 18411421678926943739",
                  "21150785 3 17060618918858027924",
                  "21267235 1 18343308028971185590",
                  "21315763 28 18410855430527685866",
                  "22224240 67 17967811674012335050",
                  "22896161 15 18411138065119257639",
                  "23536379 177 18410856533943884531",
                  "23559900 14 18338792416367975545",
                  "29717793 49 17704077253070417750",
                  "300161 21 18186516592391550003",
                  "3004659 81 18334576811324339242",
                  "34797466 226 17846224358350792940",
                  "3545911 37 18410856555350097039",
                  "4073 2 18113904900644647210",
                  "4214541 1 18409730621368547541",
                  "4325135 7 18412825797860594583",
                  "4340502 62 17167577194659625282",
                  "5104073 3 18261959531086064538",
                  "542803 24 16917350320470643323",
                  "59682541 35 18336828705273877537",
                  "59682541 52 17274558572641869156",
                  "59755656 215 18334297530823228854",
                  "59755656 520 17240480321413145731",
                  "67856867 119 18115313409262332117"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 42793, 10, -2 },
                  { 2183, 10, -2 },
                  { 179, 10, -2 },
                  { 65, 10, -2 },
                  { 777, 10, -2 },
                  { 3, 10, -2 },
                  { 0, 10, 0 },
                  { -472, 10, -2 },
                  { 29, 10, -2 },
                  { -129, 10, -2 },
                  { -5, 10, -2 },
                  { 2, 10, -2 },
                  { 1, 10, -2 },
                  { 83, 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 { 905136, 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 { 2431, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.09.13"
            },
            value ivec {
              1,
              3,
              2
            }
          }
        }
      }
    },
    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 {
          "30",
          "1 -0.18",
          "10 -0.15",
          "11 0.23",
          "12 0.04",
          "13 0.33",
          "14 -0.18",
          "15 -0.11",
          "16 0.37",
          "17 0.37",
          "18 -0.15",
          "19 -0.15",
          "2 -0.08",
          "20 0.18",
          "21 -0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "3 -0.84",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "4 -0.57",
          "5 0.1",
          "6 0.03",
          "7 -0.15",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        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 { 3, 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 {
          "5",
          "1 3 cation",
          "1 4 acceptor",
          "5 2 4 11 12 13 rings",
          "6 11 12 18 19 20 21 rings",
          "6 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}