PC-Compounds ::= {
  {
    id {
      id cid 56460561
    },
    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,
        48,
        49,
        50,
        51,
        52,
        53
      },
      element {
        cl,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        28,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        27,
        25,
        28,
        26,
        29,
        9,
        10,
        13,
        11,
        12,
        14,
        14,
        16,
        14,
        20,
        20,
        46,
        47,
        11,
        30,
        31,
        12,
        32,
        33,
        34,
        35,
        36,
        37,
        15,
        38,
        39,
        17,
        18,
        19,
        21,
        23,
        40,
        24,
        41,
        20,
        22,
        25,
        42,
        26,
        43,
        27,
        44,
        27,
        45,
        26,
        48,
        49,
        50,
        51,
        52,
        53
      },
      order {
        single,
        single,
        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,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        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,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53
        },
        conformers {
          {
            x {
              { -91532, 10, -4 },
              { 64853, 10, -4 },
              { 715, 10, -2 },
              { -31486, 10, -4 },
              { -3899, 10, -4 },
              { 187, 10, -2 },
              { 11553, 10, -4 },
              { 27244, 10, -4 },
              { -27037, 10, -4 },
              { -21026, 10, -4 },
              { -14298, 10, -4 },
              { -8079, 10, -4 },
              { -43955, 10, -4 },
              { 9416, 10, -4 },
              { -55868, 10, -4 },
              { 31517, 10, -4 },
              { -60031, 10, -4 },
              { -62739, 10, -4 },
              { 35016, 10, -4 },
              { 24486, 10, -4 },
              { 41785, 10, -4 },
              { 48449, 10, -4 },
              { -71065, 10, -4 },
              { -73774, 10, -4 },
              { 55169, 10, -4 },
              { 58508, 10, -4 },
              { -77937, 10, -4 },
              { 70486, 10, -4 },
              { 74042, 10, -4 },
              { -34503, 10, -4 },
              { -25236, 10, -4 },
              { -19052, 10, -4 },
              { -24272, 10, -4 },
              { -16409, 10, -4 },
              { -11115, 10, -4 },
              { -498, 10, -4 },
              { -9488, 10, -4 },
              { -43574, 10, -4 },
              { -45655, 10, -4 },
              { -54908, 10, -4 },
              { -59584, 10, -4 },
              { 39356, 10, -4 },
              { 50682, 10, -4 },
              { -74218, 10, -4 },
              { -79026, 10, -4 },
              { 35496, 10, -4 },
              { 19125, 10, -4 },
              { 78086, 10, -4 },
              { 62788, 10, -4 },
              { 75251, 10, -4 },
              { 84884, 10, -4 },
              { 71014, 10, -4 },
              { 69593, 10, -4 }
            },
            y {
              { -17402, 10, -4 },
              { 19317, 10, -4 },
              { -7615, 10, -4 },
              { 10481, 10, -4 },
              { 3097, 10, -4 },
              { 853, 10, -3 },
              { -14363, 10, -4 },
              { -31896, 10, -4 },
              { -921, 10, -4 },
              { 20777, 10, -4 },
              { -7129, 10, -4 },
              { 15294, 10, -4 },
              { 15987, 10, -4 },
              { -1134, 10, -4 },
              { 764, 10, -3 },
              { 4534, 10, -4 },
              { -2823, 10, -4 },
              { 10364, 10, -4 },
              { -9047, 10, -4 },
              { -18019, 10, -4 },
              { 13815, 10, -4 },
              { -13109, 10, -4 },
              { -10559, 10, -4 },
              { 2629, 10, -4 },
              { 9854, 10, -4 },
              { -3622, 10, -4 },
              { -7832, 10, -4 },
              { 24782, 10, -4 },
              { -21629, 10, -4 },
              { -8905, 10, -4 },
              { 2137, 10, -4 },
              { 24579, 10, -4 },
              { 29282, 10, -4 },
              { -11875, 10, -4 },
              { -14975, 10, -4 },
              { 23178, 10, -4 },
              { 13083, 10, -4 },
              { 17309, 10, -4 },
              { 26077, 10, -4 },
              { -497, 10, -3 },
              { 1847, 10, -3 },
              { 24412, 10, -4 },
              { -2369, 10, -3 },
              { -18657, 10, -4 },
              { 486, 10, -3 },
              { -34873, 10, -4 },
              { -37916, 10, -4 },
              { 32107, 10, -4 },
              { 29844, 10, -4 },
              { 16937, 10, -4 },
              { -22975, 10, -4 },
              { -25698, 10, -4 },
              { -27068, 10, -4 }
            },
            z {
              { 8758, 10, -4 },
              { 4798, 10, -4 },
              { 3277, 10, -4 },
              { -1468, 10, -4 },
              { -2096, 10, -4 },
              { 192, 10, -4 },
              { -2147, 10, -4 },
              { -22, 10, -2 },
              { -9576, 10, -4 },
              { -1168, 10, -4 },
              { -3797, 10, -4 },
              { 4882, 10, -4 },
              { -6766, 10, -4 },
              { -1309, 10, -4 },
              { -2881, 10, -4 },
              { 937, 10, -4 },
              { -11113, 10, -4 },
              { 8949, 10, -4 },
              { 184, 10, -4 },
              { -1367, 10, -4 },
              { 2489, 10, -4 },
              { 974, 10, -4 },
              { -7518, 10, -4 },
              { 12544, 10, -4 },
              { 3284, 10, -4 },
              { 2525, 10, -4 },
              { 4311, 10, -4 },
              { -7111, 10, -4 },
              { 2413, 10, -4 },
              { -9729, 10, -4 },
              { -19971, 10, -4 },
              { -11283, 10, -4 },
              { 495, 10, -3 },
              { 5873, 10, -4 },
              { -10774, 10, -4 },
              { 4138, 10, -4 },
              { 15538, 10, -4 },
              { -17669, 10, -4 },
              { -275, 10, -3 },
              { -20452, 10, -4 },
              { 15465, 10, -4 },
              { 3109, 10, -4 },
              { 471, 10, -4 },
              { -14047, 10, -4 },
              { 21795, 10, -4 },
              { -7251, 10, -4 },
              { -2983, 10, -4 },
              { -4259, 10, -4 },
              { -13021, 10, -4 },
              { -13075, 10, -4 },
              { 3162, 10, -4 },
              { -7296, 10, -4 },
              { 10816, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "035D851100000004"
              },
              {
                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 { 1174897, 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 { 45707, 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 18040997375443864072",
                  "10050765 1 18124314900294364197",
                  "10299344 5 18131069342300273021",
                  "10411042 1 17907013981836122838",
                  "10595046 47 18341611482165744633",
                  "11315181 36 18343864425637995409",
                  "11408170 132 10663825204429996482",
                  "11724838 91 18260267477201484541",
                  "12166972 35 18333169461931814116",
                  "12236239 1 18131348596351857692",
                  "12730499 353 18411136914131436282",
                  "13782708 43 17750229197416621091",
                  "13914758 101 8935006971071967733",
                  "14251764 18 18131631205864436277",
                  "14461889 52 18333449863034215203",
                  "14849402 71 18271807990218637497",
                  "14856354 85 16630522969360950725",
                  "15142383 8 10447926174783052970",
                  "15183329 4 18272642451119177687",
                  "15461852 350 14779269704812658555",
                  "15510794 2 18260265240657705375",
                  "15716309 27 18413951685679126549",
                  "17492 89 18053099527815792822",
                  "18335252 98 18408888455749332459",
                  "18608769 82 18411134762347526851",
                  "19611394 137 18187374280607765657",
                  "20105231 36 18059864934573100390",
                  "21049683 271 18339080492541309913",
                  "21130935 74 18338518539156750099",
                  "21267235 1 18342176631447934974",
                  "21315763 28 18409164377291287220",
                  "21521721 280 18201437021310477120",
                  "21623969 137 18411422795892363595",
                  "22149856 69 18201444640492835121",
                  "22224240 67 17822008730860229202",
                  "23516275 137 17345496854451797327",
                  "23522609 53 17916605222742401161",
                  "23569917 315 18338803295726650330",
                  "23569943 247 17536305934879370522",
                  "3178227 256 18130787888471468473",
                  "335352 9 18410857643401363606",
                  "3383291 50 17677061230791431091",
                  "34797466 226 17775289374433384788",
                  "3545911 37 18410571760627423796",
                  "3552219 110 17703519847899274929",
                  "3663271 9 18201442442049561819",
                  "4073 2 18260268589572088890",
                  "4258327 124 17604727688782296004",
                  "4325135 7 18411696582872021709",
                  "4340502 62 17967814929276012938",
                  "44880568 143 17095520669863040645",
                  "5104073 3 18197494026621229833",
                  "5758199 1 18271806856087970121",
                  "59682541 35 18336266842564483945",
                  "999808 66 18261679251308091635"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 56203, 10, -2 },
                  { 2693, 10, -2 },
                  { 244, 10, -2 },
                  { 9, 10, -1 },
                  { 2063, 10, -2 },
                  { 43, 10, -2 },
                  { 0, 10, 0 },
                  { 489, 10, -2 },
                  { 454, 10, -2 },
                  { -312, 10, -2 },
                  { -6, 10, -2 },
                  { 128, 10, -2 },
                  { -4, 10, -2 },
                  { -2, 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 { 1207862, 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 { 3127, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              4,
              36,
              25,
              53,
              44,
              20,
              6,
              61,
              63,
              41,
              77,
              23,
              47,
              9,
              71,
              34,
              72,
              73,
              29,
              57,
              56,
              60,
              16,
              3,
              11,
              42,
              31,
              19,
              46,
              49,
              30,
              59,
              43,
              18,
              70,
              62,
              15,
              58,
              37,
              45,
              50,
              39,
              52,
              17,
              13,
              67,
              40,
              27,
              26,
              69,
              33,
              35,
              64,
              14,
              66,
              21,
              12,
              10,
              7,
              22,
              24,
              48,
              76,
              55,
              54,
              38,
              74,
              28,
              2,
              65,
              51,
              1,
              32,
              5,
              8,
              68,
              75
            }
          }
        }
      }
    },
    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 {
          "36",
          "1 -0.18",
          "10 0.27",
          "11 0.37",
          "12 0.37",
          "13 0.41",
          "14 0.72",
          "15 -0.14",
          "16 0.31",
          "17 -0.15",
          "18 -0.15",
          "2 -0.36",
          "20 0.41",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.08",
          "26 0.08",
          "27 0.18",
          "28 0.28",
          "29 0.28",
          "3 -0.36",
          "4 -0.81",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.4",
          "47 0.4",
          "5 -0.84",
          "6 -0.62",
          "7 -0.62",
          "8 -0.9",
          "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 { 62, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 8 donor",
          "4 5 6 7 14 cation",
          "6 15 17 18 23 24 27 rings",
          "6 16 19 21 22 25 26 rings",
          "6 4 5 9 10 11 12 rings",
          "6 6 7 14 16 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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 3
    }
  }
}