PC-Compounds ::= {
  {
    id {
      id cid 75401793
    },
    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 {
        s,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        21,
        21,
        22,
        23,
        23,
        23
      },
      aid2 {
        7,
        11,
        20,
        40,
        20,
        7,
        12,
        6,
        7,
        9,
        8,
        24,
        25,
        20,
        26,
        27,
        10,
        28,
        13,
        14,
        12,
        16,
        17,
        18,
        29,
        19,
        30,
        18,
        19,
        23,
        21,
        31,
        22,
        32,
        33,
        34,
        22,
        35,
        36,
        37,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 5,
        ltop 6,
        lbottom 7,
        right 9,
        rtop 28,
        rbottom 10,
        parity opposite,
        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,
          37,
          38,
          39,
          40
        },
        conformers {
          {
            x {
              { 10672, 10, -4 },
              { 54767, 10, -4 },
              { 5057, 10, -3 },
              { 663, 10, -4 },
              { 9069, 10, -4 },
              { 23544, 10, -4 },
              { 6279, 10, -4 },
              { 32448, 10, -4 },
              { -589, 10, -4 },
              { -15019, 10, -4 },
              { 4613, 10, -4 },
              { -362, 10, -4 },
              { -21757, 10, -4 },
              { -21981, 10, -4 },
              { -42417, 10, -4 },
              { 4288, 10, -4 },
              { -5853, 10, -4 },
              { -35455, 10, -4 },
              { -35679, 10, -4 },
              { 4667, 10, -3 },
              { -12, 10, -2 },
              { -621, 10, -3 },
              { -57062, 10, -4 },
              { 27309, 10, -4 },
              { 2432, 10, -3 },
              { 32524, 10, -4 },
              { 28865, 10, -4 },
              { 2148, 10, -4 },
              { -16463, 10, -4 },
              { -16962, 10, -4 },
              { 8181, 10, -4 },
              { -9796, 10, -4 },
              { -40596, 10, -4 },
              { -41001, 10, -4 },
              { -155, 10, -3 },
              { -10441, 10, -4 },
              { -59896, 10, -4 },
              { -60035, 10, -4 },
              { -62689, 10, -4 },
              { 64009, 10, -4 }
            },
            y {
              { 12248, 10, -4 },
              { -1411, 10, -3 },
              { -22045, 10, -4 },
              { 787, 10, -3 },
              { -12409, 10, -4 },
              { -16272, 10, -4 },
              { 2062, 10, -4 },
              { -12387, 10, -4 },
              { -21813, 10, -4 },
              { -19538, 10, -4 },
              { 25834, 10, -4 },
              { 21509, 10, -4 },
              { -24912, 10, -4 },
              { -12016, 10, -4 },
              { -15239, 10, -4 },
              { 3935, 10, -3 },
              { 31066, 10, -4 },
              { -22763, 10, -4 },
              { -9866, 10, -4 },
              { -16775, 10, -4 },
              { 48603, 10, -4 },
              { 44536, 10, -4 },
              { -12932, 10, -4 },
              { -11778, 10, -4 },
              { -27117, 10, -4 },
              { -1531, 10, -4 },
              { -17207, 10, -4 },
              { -32319, 10, -4 },
              { -30795, 10, -4 },
              { -7854, 10, -4 },
              { 42596, 10, -4 },
              { 27998, 10, -4 },
              { -27014, 10, -4 },
              { -4025, 10, -4 },
              { 59113, 10, -4 },
              { 51876, 10, -4 },
              { -12758, 10, -4 },
              { -3292, 10, -4 },
              { -20872, 10, -4 },
              { -16942, 10, -4 }
            },
            z {
              { 15791, 10, -4 },
              { -13713, 10, -4 },
              { 7174, 10, -4 },
              { -7573, 10, -4 },
              { 4039, 10, -4 },
              { 6249, 10, -4 },
              { 2773, 10, -4 },
              { -554, 10, -3 },
              { 3571, 10, -4 },
              { 1977, 10, -4 },
              { 7075, 10, -4 },
              { -5254, 10, -4 },
              { -899, 10, -3 },
              { 11438, 10, -4 },
              { -1037, 10, -4 },
              { 10873, 10, -4 },
              { -14075, 10, -4 },
              { -10498, 10, -4 },
              { 9932, 10, -4 },
              { -3162, 10, -4 },
              { 1959, 10, -4 },
              { -10359, 10, -4 },
              { -2649, 10, -4 },
              { 15523, 10, -4 },
              { 7839, 10, -4 },
              { -7001, 10, -4 },
              { -14708, 10, -4 },
              { 4356, 10, -4 },
              { -16446, 10, -4 },
              { 20137, 10, -4 },
              { 20474, 10, -4 },
              { -23721, 10, -4 },
              { -19078, 10, -4 },
              { 17393, 10, -4 },
              { 4704, 10, -4 },
              { -17163, 10, -4 },
              { -13228, 10, -4 },
              { 1618, 10, -4 },
              { 2359, 10, -4 },
              { -12042, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "047E8A4100000001"
              },
              {
                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 { 578468, 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 { 35651, 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 {
                  "104564 63 18263642862003425867",
                  "10940486 97 17986950954284709726",
                  "11582403 64 14830767788262450920",
                  "11640471 11 17255105170418419449",
                  "12166972 35 18272368728796196427",
                  "12788726 201 18261954034008590298",
                  "13004483 165 18410852149146596750",
                  "13009979 54 17988375874346816499",
                  "13134695 92 18337953501374365191",
                  "13590594 115 18410017624369049721",
                  "13899415 180 18340470253362471214",
                  "13965767 371 17538823077967572525",
                  "14068700 675 18060136548905616523",
                  "14114211 68 17542524068560986589",
                  "14347329 18 16517063165962839615",
                  "14347332 77 18196662800617020686",
                  "14556957 393 18117587113915129646",
                  "14955137 171 18267045966693218099",
                  "15081414 286 18266456684036309185",
                  "15439362 3 18050004694936765517",
                  "16988056 13 18264755718622241717",
                  "17138139 8 17474340779457801709",
                  "17980427 23 17704082806473706987",
                  "1813 80 18411980290915656746",
                  "18335252 114 18411127049271968415",
                  "19427546 62 17111567792419183452",
                  "20600515 1 18059028240604855222",
                  "20642791 105 18047176472258016026",
                  "21049683 271 18117008864512895022",
                  "21285901 2 18059023773997487278",
                  "21641784 216 18116170904041371926",
                  "22907989 373 18193556675476681068",
                  "23366157 5 17976251666605834642",
                  "23419403 2 17702641324948933944",
                  "23558518 356 17828769434892669170",
                  "23929065 36 18194379127739359290",
                  "266924 87 18193558861426007478",
                  "283562 15 18262522472909064802",
                  "340366 18 18201154472756005623",
                  "4017518 198 17337592710826744476",
                  "4394409 98 17176614286908547804",
                  "4409770 3 18122054304392743183",
                  "474 4 17759509359586842379",
                  "5171179 24 18271230699068344560",
                  "532947 4 17908149029426537988",
                  "5486654 2 17978792311655276909",
                  "57262259 84 18270687446261827182",
                  "59444896 2 17834445298387910732",
                  "5969126 39 18339919330024197966",
                  "68521 5 18337394833788252238",
                  "7164475 11 18264492785204106630"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 46046, 10, -2 },
                  { 818, 10, -2 },
                  { 603, 10, -2 },
                  { 131, 10, -2 },
                  { 224, 10, -2 },
                  { 973, 10, -2 },
                  { -2, 10, -2 },
                  { -1135, 10, -2 },
                  { 155, 10, -2 },
                  { -368, 10, -2 },
                  { 88, 10, -2 },
                  { -19, 10, -2 },
                  { 41, 10, -2 },
                  { 45, 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 { 982665, 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 { 257, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              22,
              32,
              14,
              24,
              35,
              28,
              31,
              29,
              20,
              11,
              12,
              6,
              27,
              16,
              25,
              33,
              10,
              9,
              21,
              26,
              23,
              18,
              17,
              15,
              13,
              34,
              7,
              19,
              30,
              4,
              3,
              2,
              8,
              5
            }
          }
        }
      }
    },
    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 {
          "33",
          "1 -0.08",
          "10 0.03",
          "11 0.04",
          "12 0.23",
          "13 -0.15",
          "14 -0.15",
          "15 -0.14",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.65",
          "20 0.66",
          "21 -0.15",
          "22 -0.15",
          "23 0.14",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "4 -0.57",
          "40 0.5",
          "5 -0.09",
          "6 0.14",
          "7 0.33",
          "8 0.06",
          "9 -0.18"
        }
      },
      {
        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 { 5, 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 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 2 3 20 anion",
          "5 1 4 7 11 12 rings",
          "6 10 13 14 15 18 19 rings",
          "6 11 12 16 17 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}