PC-Compounds ::= {
  {
    id {
      id cid 69746814
    },
    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
      },
      element {
        cl,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        15,
        13,
        8,
        9,
        10,
        6,
        7,
        26,
        13,
        14,
        35,
        8,
        11,
        20,
        9,
        12,
        21,
        22,
        23,
        24,
        25,
        13,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        15,
        16,
        17,
        18,
        36,
        19,
        37,
        19,
        38,
        39
      },
      order {
        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,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 4,
        top 11,
        bottom 8,
        below 20,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 4,
        top 9,
        bottom 12,
        below 21,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { -36179, 10, -4 },
              { -2927, 10, -4 },
              { 20476, 10, -4 },
              { 46528, 10, -4 },
              { -15035, 10, -4 },
              { 34702, 10, -4 },
              { 45104, 10, -4 },
              { 21864, 10, -4 },
              { 32251, 10, -4 },
              { 8246, 10, -4 },
              { 36389, 10, -4 },
              { 57383, 10, -4 },
              { -3701, 10, -4 },
              { -28098, 10, -4 },
              { -38565, 10, -4 },
              { -30382, 10, -4 },
              { -51318, 10, -4 },
              { -43135, 10, -4 },
              { -53605, 10, -4 },
              { 34008, 10, -4 },
              { 44743, 10, -4 },
              { 13315, 10, -4 },
              { 21966, 10, -4 },
              { 32903, 10, -4 },
              { 31326, 10, -4 },
              { 54884, 10, -4 },
              { 7158, 10, -4 },
              { 8302, 10, -4 },
              { 37279, 10, -4 },
              { 45346, 10, -4 },
              { 27784, 10, -4 },
              { 58403, 10, -4 },
              { 56686, 10, -4 },
              { 66553, 10, -4 },
              { -14081, 10, -4 },
              { -22904, 10, -4 },
              { -59585, 10, -4 },
              { -44931, 10, -4 },
              { -63534, 10, -4 }
            },
            y {
              { 18947, 10, -4 },
              { -5014, 10, -4 },
              { 4002, 10, -4 },
              { -5505, 10, -4 },
              { 7198, 10, -4 },
              { -14194, 10, -4 },
              { 454, 10, -3 },
              { -5941, 10, -4 },
              { 12775, 10, -4 },
              { 11821, 10, -4 },
              { -24196, 10, -4 },
              { 13631, 10, -4 },
              { 3562, 10, -4 },
              { 1876, 10, -4 },
              { 6485, 10, -4 },
              { -8215, 10, -4 },
              { 1006, 10, -4 },
              { -13695, 10, -4 },
              { -9085, 10, -4 },
              { -19878, 10, -4 },
              { -56, 10, -3 },
              { -12814, 10, -4 },
              { -104, 10, -3 },
              { 18815, 10, -4 },
              { 19738, 10, -4 },
              { -11116, 10, -4 },
              { 15433, 10, -4 },
              { 20606, 10, -4 },
              { -19135, 10, -4 },
              { -3034, 10, -3 },
              { -30954, 10, -4 },
              { 1894, 10, -3 },
              { 2112, 10, -3 },
              { 7869, 10, -4 },
              { 14563, 10, -4 },
              { -12379, 10, -4 },
              { 4483, 10, -4 },
              { -21553, 10, -4 },
              { -13353, 10, -4 }
            },
            z {
              { 1937, 10, -3 },
              { -15161, 10, -4 },
              { -3699, 10, -4 },
              { 462, 10, -3 },
              { 822, 10, -4 },
              { 5155, 10, -4 },
              { -5999, 10, -4 },
              { 7026, 10, -4 },
              { -413, 10, -3 },
              { -1974, 10, -4 },
              { 16583, 10, -4 },
              { -5928, 10, -4 },
              { -6422, 10, -4 },
              { -337, 10, -4 },
              { 7645, 10, -4 },
              { -9693, 10, -4 },
              { 6271, 10, -4 },
              { -11066, 10, -4 },
              { -3085, 10, -4 },
              { -422, 10, -3 },
              { -15721, 10, -4 },
              { 6943, 10, -4 },
              { 16864, 10, -4 },
              { 5029, 10, -4 },
              { -12561, 10, -4 },
              { 2987, 10, -4 },
              { 8322, 10, -4 },
              { -8557, 10, -4 },
              { 26262, 10, -4 },
              { 15142, 10, -4 },
              { 17099, 10, -4 },
              { 3605, 10, -4 },
              { -13891, 10, -4 },
              { -7589, 10, -4 },
              { 7779, 10, -4 },
              { -16273, 10, -4 },
              { 12415, 10, -4 },
              { -18348, 10, -4 },
              { -4155, 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 "0428407E00000002"
              },
              {
                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 { 387358, 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 { 35523, 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 {
                  "10366900 7 18261113010560492984",
                  "10912923 1 18412826867323347040",
                  "11287383 113 15647055996917279796",
                  "11545043 162 16272212981069589670",
                  "12107183 9 17836651816328830369",
                  "12236239 1 18413392042069950828",
                  "12403259 415 15410895149782494609",
                  "12596602 18 18343302586772712312",
                  "12670546 56 18413668019493992249",
                  "12839892 36 17917706890506673471",
                  "13167823 11 18412825789444888959",
                  "13533116 47 18334852814402153107",
                  "13544653 18 17675927568817958237",
                  "13631057 29 18047473606100314939",
                  "13675066 3 15841548574215463773",
                  "14252887 29 17313106337092024444",
                  "14341114 328 18413390916867647170",
                  "14386348 63 16298108683142757809",
                  "15375358 24 16008746922305529736",
                  "17834072 33 18411418435962299668",
                  "17844677 252 17894631418109117076",
                  "17857418 61 18408877434562726475",
                  "1813 80 18041853817396760461",
                  "19377110 9 18410003330675736320",
                  "19433438 28 15051736391257151187",
                  "19489759 90 17060622192250646953",
                  "200 152 18186798093401795637",
                  "20279233 1 15719110262265895337",
                  "20281475 54 18410004412522002762",
                  "20432913 95 17894352163646003937",
                  "20645477 70 17531239535384608138",
                  "21065198 48 18412546483331684905",
                  "21065201 7 17275112712424843077",
                  "21623969 137 17530690917626128082",
                  "220451 1 18409453600346652519",
                  "22224240 67 18114457977106330568",
                  "22646028 1 18411416215632869781",
                  "2297311 6 17132125666571902689",
                  "23175994 123 16660368086941166061",
                  "23402539 116 17917708024778524285",
                  "23557571 272 16558764394687353289",
                  "23559900 14 17969219113046409237",
                  "23596394 208 16370997465042931418",
                  "300161 21 18411695495691583069",
                  "33824 294 17749385962782871290",
                  "351380 180 12175623975220742794",
                  "351380 3 18342173384025670719",
                  "4214541 1 17988649588264693377",
                  "42630746 31 18186801388190110286",
                  "5104073 3 18412262804994476073",
                  "542803 24 18131354119684938661",
                  "573450 72 18201998803122172129",
                  "5758199 1 18335985372204779360",
                  "602551 16 16988272187806538566"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 37207, 10, -2 },
                  { 1364, 10, -2 },
                  { 182, 10, -2 },
                  { 138, 10, -2 },
                  { 131, 10, -2 },
                  { 35, 10, -2 },
                  { -41, 10, -2 },
                  { 56, 10, -2 },
                  { -65, 10, -2 },
                  { 87, 10, -2 },
                  { -73, 10, -2 },
                  { -43, 10, -2 },
                  { 14, 10, -2 },
                  { -304, 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 { 755121, 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 { 2169, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              37,
              17,
              44,
              12,
              51,
              31,
              24,
              6,
              29,
              14,
              9,
              11,
              28,
              30,
              48,
              41,
              50,
              33,
              32,
              16,
              25,
              4,
              10,
              7,
              8,
              38,
              35,
              21,
              47,
              45,
              20,
              34,
              3,
              36,
              23,
              42,
              39,
              5,
              26,
              46,
              27,
              1,
              22,
              43,
              13,
              18,
              49,
              15,
              19,
              40
            }
          }
        }
      }
    },
    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 {
          "23",
          "1 -0.18",
          "10 0.33",
          "13 0.57",
          "14 0.12",
          "15 0.18",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "26 0.36",
          "3 -0.81",
          "35 0.37",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.9",
          "5 -0.55",
          "6 0.27",
          "7 0.27",
          "8 0.27",
          "9 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 {
          "7",
          "1 2 acceptor",
          "1 3 cation",
          "1 4 cation",
          "1 4 donor",
          "1 5 donor",
          "6 14 15 16 17 18 19 rings",
          "6 3 4 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}