PC-Compounds ::= {
  {
    id {
      id cid 56846684
    },
    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
      },
      element {
        cl,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21
      },
      aid2 {
        22,
        19,
        39,
        23,
        40,
        6,
        8,
        11,
        12,
        17,
        7,
        24,
        25,
        10,
        26,
        27,
        9,
        13,
        12,
        15,
        14,
        16,
        28,
        29,
        30,
        18,
        17,
        31,
        19,
        32,
        20,
        33,
        21,
        34,
        35,
        22,
        36,
        23,
        22,
        37,
        23,
        38
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -5916, 10, -3 },
              { 4568, 10, -3 },
              { 65458, 10, -4 },
              { -6515, 10, -4 },
              { -34435, 10, -4 },
              { 5909, 10, -4 },
              { 1652, 10, -3 },
              { -16055, 10, -4 },
              { -26192, 10, -4 },
              { 2956, 10, -3 },
              { -9078, 10, -4 },
              { -35293, 10, -4 },
              { -15144, 10, -4 },
              { 31686, 10, -4 },
              { -27382, 10, -4 },
              { 39482, 10, -4 },
              { -245, 10, -2 },
              { -45364, 10, -4 },
              { 43734, 10, -4 },
              { -37548, 10, -4 },
              { 5153, 10, -3 },
              { -4655, 10, -3 },
              { 53655, 10, -4 },
              { 9543, 10, -4 },
              { 427, 10, -3 },
              { 18357, 10, -4 },
              { 12934, 10, -4 },
              { -17749, 10, -4 },
              { -11051, 10, -4 },
              { -536, 10, -4 },
              { -75, 10, -2 },
              { 23929, 10, -4 },
              { -20494, 10, -4 },
              { 3793, 10, -3 },
              { -24303, 10, -4 },
              { -52474, 10, -4 },
              { -38313, 10, -4 },
              { 59172, 10, -4 },
              { 3776, 10, -3 },
              { 71097, 10, -4 }
            },
            y {
              { -27478, 10, -4 },
              { -22224, 10, -4 },
              { -14733, 10, -4 },
              { 15272, 10, -4 },
              { 5019, 10, -4 },
              { 7946, 10, -4 },
              { 13662, 10, -4 },
              { 11632, 10, -4 },
              { 2332, 10, -4 },
              { 6078, 10, -4 },
              { 26397, 10, -4 },
              { -721, 10, -4 },
              { 17563, 10, -4 },
              { -4691, 10, -4 },
              { -3855, 10, -4 },
              { 9833, 10, -4 },
              { 13941, 10, -4 },
              { -996, 10, -3 },
              { -11709, 10, -4 },
              { -13059, 10, -4 },
              { 2817, 10, -4 },
              { -16111, 10, -4 },
              { -7954, 10, -4 },
              { 8238, 10, -4 },
              { -2685, 10, -4 },
              { 24221, 10, -4 },
              { 13665, 10, -4 },
              { 24373, 10, -4 },
              { 35529, 10, -4 },
              { 28425, 10, -4 },
              { 24879, 10, -4 },
              { -762, 10, -3 },
              { -1703, 10, -4 },
              { 18193, 10, -4 },
              { 1827, 10, -3 },
              { -12426, 10, -4 },
              { -1775, 10, -3 },
              { 5845, 10, -4 },
              { -23359, 10, -4 },
              { -10737, 10, -4 }
            },
            z {
              { -895, 10, -3 },
              { 15907, 10, -4 },
              { -2126, 10, -4 },
              { -8442, 10, -4 },
              { 21174, 10, -4 },
              { -9599, 10, -4 },
              { -207, 10, -4 },
              { 1359, 10, -4 },
              { -1311, 10, -4 },
              { -688, 10, -4 },
              { -17331, 10, -4 },
              { 9025, 10, -4 },
              { 13868, 10, -4 },
              { 7918, 10, -4 },
              { -13872, 10, -4 },
              { -9745, 10, -4 },
              { 23344, 10, -4 },
              { 6367, 10, -4 },
              { 7467, 10, -4 },
              { -16254, 10, -4 },
              { -10195, 10, -4 },
              { -612, 10, -3 },
              { -159, 10, -3 },
              { -19952, 10, -4 },
              { -7383, 10, -4 },
              { -2604, 10, -4 },
              { 10156, 10, -4 },
              { -23702, 10, -4 },
              { -11613, 10, -4 },
              { -23881, 10, -4 },
              { 16242, 10, -4 },
              { 14954, 10, -4 },
              { -22001, 10, -4 },
              { -16513, 10, -4 },
              { 33292, 10, -4 },
              { 14245, 10, -4 },
              { -26026, 10, -4 },
              { -17303, 10, -4 },
              { 21438, 10, -4 },
              { -897, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0363695C00000001"
              },
              {
                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 { 848009, 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 { 35557, 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 {
                  "10319926 262 16630262336857992957",
                  "10498660 4 14057002715576168588",
                  "10928967 22 18410012092325104270",
                  "11089746 13 7781504894762193310",
                  "11370993 144 14261087449289191957",
                  "11545043 162 16702024137030982162",
                  "12166972 35 18267019643207282959",
                  "12236239 1 18341900726880504261",
                  "12596602 18 18131913771673078904",
                  "12633257 1 17632588144829744113",
                  "12895836 83 12396291582813157935",
                  "13103583 49 17988936521997034320",
                  "13533116 47 18269273641464195505",
                  "13544653 18 17822297885433975268",
                  "13583140 156 16056594301350463452",
                  "13675066 3 15482673455525689612",
                  "13994607 96 8646485263046413677",
                  "14178342 30 17631745871509376661",
                  "14420673 8 17129042485749389470",
                  "15003188 33 13624075475248085536",
                  "15188451 53 17917988399684463807",
                  "15475509 35 17622726840569788275",
                  "15880784 105 18413110571778649800",
                  "17349148 13 18411987987190901279",
                  "17780758 139 17847061051828056488",
                  "17857418 61 18334855005046321010",
                  "17870717 6 15719397234942994297",
                  "1813 80 18338808900035824117",
                  "18222031 100 18335698390119782692",
                  "19377110 9 18130784603544498320",
                  "19784866 240 18336548330478804967",
                  "200 152 18113338613105776545",
                  "20028762 73 18130786801982737566",
                  "20645477 56 13830128373883629632",
                  "20645477 70 17530682100506538586",
                  "20871999 31 15502370119325390789",
                  "21304303 282 17486775182906904409",
                  "21315759 148 17275108297942514430",
                  "22393880 68 14273743988161858408",
                  "235170 7 15936408927391677526",
                  "23522609 53 18123787268464342060",
                  "23559900 14 18129933594065660777",
                  "2838139 119 10953732322259114654",
                  "314194 84 18187372042845466248",
                  "34797466 226 15140973884317153038",
                  "351380 3 18413107290080815726",
                  "4015057 19 17240771725789748557",
                  "4259306 186 17894351068708944164",
                  "46194498 28 15431183437264824805",
                  "465052 167 18341614870937061902",
                  "5104073 3 17346601906185412496",
                  "5283173 99 14923936856072811676",
                  "602551 16 17489871540245295398",
                  "7970288 3 18411415154544729271"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 4535, 10, -1 },
                  { 142, 10, -1 },
                  { 242, 10, -2 },
                  { 184, 10, -2 },
                  { 1098, 10, -2 },
                  { 32, 10, -2 },
                  { -43, 10, -2 },
                  { 1215, 10, -2 },
                  { -3, 10, -2 },
                  { -172, 10, -2 },
                  { 15, 10, -2 },
                  { -1, 10, 0 },
                  { -62, 10, -2 },
                  { -25, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 978154, 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 { 2505, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              93,
              103,
              100,
              99,
              73,
              90,
              39,
              94,
              85,
              63,
              80,
              88,
              56,
              47,
              53,
              13,
              102,
              12,
              97,
              19,
              64,
              89,
              32,
              84,
              52,
              36,
              62,
              96,
              48,
              83,
              50,
              70,
              91,
              65,
              82,
              86,
              105,
              61,
              76,
              60,
              27,
              68,
              72,
              30,
              77,
              92,
              104,
              11,
              10,
              34,
              66,
              69,
              54,
              101,
              71,
              4,
              55,
              51,
              38,
              5,
              67,
              35,
              31,
              74,
              59,
              87,
              81,
              29,
              26,
              33,
              22,
              40,
              49,
              24,
              79,
              41,
              42,
              28,
              57,
              75,
              18,
              16,
              95,
              9,
              45,
              78,
              23,
              3,
              20,
              21,
              46,
              58,
              98,
              8,
              15,
              43,
              37,
              17,
              2,
              14,
              25,
              44,
              7,
              6
            }
          }
        }
      }
    },
    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 {
          "32",
          "1 -0.18",
          "10 -0.14",
          "11 0.37",
          "12 0.31",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.16",
          "18 -0.15",
          "19 0.08",
          "2 -0.53",
          "20 -0.15",
          "21 -0.15",
          "22 0.18",
          "23 0.08",
          "3 -0.53",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.45",
          "4 -0.84",
          "40 0.45",
          "5 -0.62",
          "6 0.37",
          "7 0.14",
          "8 0.1"
        }
      },
      {
        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 { 4, 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 {
          "7",
          "1 2 donor",
          "1 3 donor",
          "1 4 cation",
          "1 5 acceptor",
          "6 10 14 16 19 21 23 rings",
          "6 5 8 9 12 13 17 rings",
          "6 9 12 15 18 20 22 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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 18
    }
  }
}