PC-Compounds ::= {
  {
    id {
      id cid 56192277
    },
    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,
        54
      },
      element {
        cl,
        o,
        o,
        n,
        n,
        n,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        22,
        18,
        19,
        7,
        18,
        45,
        12,
        17,
        19,
        20,
        21,
        50,
        9,
        10,
        27,
        11,
        12,
        18,
        28,
        13,
        29,
        30,
        14,
        31,
        32,
        16,
        33,
        34,
        35,
        36,
        15,
        37,
        38,
        15,
        39,
        40,
        41,
        42,
        17,
        43,
        44,
        46,
        47,
        20,
        48,
        49,
        22,
        23,
        24,
        25,
        51,
        26,
        52,
        26,
        53,
        54
      },
      order {
        single,
        double,
        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,
        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 8,
        above 11,
        top 12,
        bottom 18,
        below 28,
        parity any,
        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,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54
        },
        conformers {
          {
            x {
              { -4978, 10, -3 },
              { 27811, 10, -4 },
              { -8248, 10, -4 },
              { 28085, 10, -4 },
              { 10776, 10, -4 },
              { -23029, 10, -4 },
              { 26104, 10, -4 },
              { 31126, 10, -4 },
              { 11186, 10, -4 },
              { 33264, 10, -4 },
              { 39589, 10, -4 },
              { 17804, 10, -4 },
              { 4385, 10, -4 },
              { 26428, 10, -4 },
              { 11623, 10, -4 },
              { 31592, 10, -4 },
              { 18591, 10, -4 },
              { 28765, 10, -4 },
              { -2439, 10, -4 },
              { -9834, 10, -4 },
              { -32761, 10, -4 },
              { -45454, 10, -4 },
              { -29607, 10, -4 },
              { -54993, 10, -4 },
              { -39145, 10, -4 },
              { -5184, 10, -3 },
              { 30562, 10, -4 },
              { 36863, 10, -4 },
              { 6008, 10, -4 },
              { 10058, 10, -4 },
              { 33439, 10, -4 },
              { 43708, 10, -4 },
              { 48432, 10, -4 },
              { 43246, 10, -4 },
              { 19629, 10, -4 },
              { 11615, 10, -4 },
              { 4079, 10, -4 },
              { -6014, 10, -4 },
              { 31409, 10, -4 },
              { 2753, 10, -3 },
              { 10586, 10, -4 },
              { 6902, 10, -4 },
              { 29449, 10, -4 },
              { 37657, 10, -4 },
              { 28327, 10, -4 },
              { 12843, 10, -4 },
              { 2067, 10, -3 },
              { -4534, 10, -4 },
              { -10213, 10, -4 },
              { -25703, 10, -4 },
              { -19872, 10, -4 },
              { -64931, 10, -4 },
              { -36692, 10, -4 },
              { -59265, 10, -4 }
            },
            y {
              { -18845, 10, -4 },
              { -6426, 10, -4 },
              { -3275, 10, -3 },
              { 11284, 10, -4 },
              { -25158, 10, -4 },
              { -12624, 10, -4 },
              { 22013, 10, -4 },
              { -11081, 10, -4 },
              { 24564, 10, -4 },
              { 34777, 10, -4 },
              { -23192, 10, -4 },
              { -15283, 10, -4 },
              { 31177, 10, -4 },
              { 41373, 10, -4 },
              { 43913, 10, -4 },
              { -33283, 10, -4 },
              { -37082, 10, -4 },
              { -2047, 10, -4 },
              { -24117, 10, -4 },
              { -11531, 10, -4 },
              { -2718, 10, -4 },
              { -4406, 10, -4 },
              { 9073, 10, -4 },
              { 5698, 10, -4 },
              { 19179, 10, -4 },
              { 17491, 10, -4 },
              { 18787, 10, -4 },
              { -5466, 10, -4 },
              { 15201, 10, -4 },
              { 31119, 10, -4 },
              { 41921, 10, -4 },
              { 32589, 10, -4 },
              { -20031, 10, -4 },
              { -28171, 10, -4 },
              { -20102, 10, -4 },
              { -6502, 10, -4 },
              { 24148, 10, -4 },
              { 33535, 10, -4 },
              { 50873, 10, -4 },
              { 35079, 10, -4 },
              { 5149, 10, -3 },
              { 48002, 10, -4 },
              { -29507, 10, -4 },
              { -42307, 10, -4 },
              { 13648, 10, -4 },
              { -43903, 10, -4 },
              { -42338, 10, -4 },
              { -2981, 10, -4 },
              { -10796, 10, -4 },
              { -21102, 10, -4 },
              { 10828, 10, -4 },
              { 4542, 10, -4 },
              { 28363, 10, -4 },
              { 25359, 10, -4 }
            },
            z {
              { -12885, 10, -4 },
              { -15158, 10, -4 },
              { -4939, 10, -4 },
              { -51, 10, -4 },
              { 603, 10, -3 },
              { 29, 10, -4 },
              { -9542, 10, -4 },
              { 8058, 10, -4 },
              { -11935, 10, -4 },
              { -5001, 10, -4 },
              { 3994, 10, -4 },
              { 14348, 10, -4 },
              { 53, 10, -4 },
              { 6976, 10, -4 },
              { 4314, 10, -4 },
              { -4267, 10, -4 },
              { 2728, 10, -4 },
              { -3723, 10, -4 },
              { 1689, 10, -4 },
              { 5467, 10, -4 },
              { 1083, 10, -4 },
              { -4448, 10, -4 },
              { 7834, 10, -4 },
              { -3228, 10, -4 },
              { 9052, 10, -4 },
              { 3522, 10, -4 },
              { -19034, 10, -4 },
              { 15554, 10, -4 },
              { -14333, 10, -4 },
              { -20665, 10, -4 },
              { -13331, 10, -4 },
              { -247, 10, -3 },
              { -1669, 10, -4 },
              { 13066, 10, -4 },
              { 24032, 10, -4 },
              { 16303, 10, -4 },
              { 8468, 10, -4 },
              { -2477, 10, -4 },
              { 9229, 10, -4 },
              { 15884, 10, -4 },
              { -3551, 10, -4 },
              { 13318, 10, -4 },
              { -14302, 10, -4 },
              { -5698, 10, -4 },
              { 9823, 10, -4 },
              { -3615, 10, -4 },
              { 12124, 10, -4 },
              { 1142, 10, -4 },
              { 16386, 10, -4 },
              { -4865, 10, -4 },
              { 12314, 10, -4 },
              { -748, 10, -3 },
              { 14305, 10, -4 },
              { 4472, 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 "03596D1500000001"
              },
              {
                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 { 53926, 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 { 40596, 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 {
                  "10006869 2 16820519351444846641",
                  "10439779 11 18339913935302551512",
                  "10483366 6 18336564750550013644",
                  "10937287 8 18120657091538942764",
                  "1100329 8 18337673118015621248",
                  "11370993 70 18050566549436279481",
                  "11513181 2 18273219668336960326",
                  "12166972 35 18271241617117531515",
                  "12293681 4 17898587370973497506",
                  "12788726 201 17756712931754744498",
                  "13533116 47 18410012169919046989",
                  "138480 1 18337954480748208272",
                  "14117953 113 17908983210817289525",
                  "15081414 286 18338519621256068442",
                  "15082195 135 18340187658327490359",
                  "15420108 30 18197197356482722850",
                  "17980427 23 18052787477663299450",
                  "18681886 176 18341324505188670338",
                  "19930381 70 18337387240444269993",
                  "20567600 299 18411418397360568977",
                  "20621476 13 18408605872359959584",
                  "21344244 78 17610039197127324531",
                  "21860390 5 18341054034086509654",
                  "22113638 7 18340200804346598815",
                  "23559900 14 18411411792070236899",
                  "4366758 6 17763993133128813861",
                  "463206 1 18264777566919987297",
                  "474 4 18335421219196421683",
                  "5048184 11 18192435392412307149",
                  "513532 50 18202569471279725702",
                  "5312544 6 18338513153225276743",
                  "5895379 119 18202568366861076954",
                  "6443956 14 18264491689285527364",
                  "653340 110 17691398621302725240",
                  "9981440 41 17977660141074499097"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 51026, 10, -2 },
                  { 1009, 10, -2 },
                  { 612, 10, -2 },
                  { 111, 10, -2 },
                  { 145, 10, -1 },
                  { 309, 10, -2 },
                  { 1, 10, -1 },
                  { 32, 10, -2 },
                  { 105, 10, -2 },
                  { -689, 10, -2 },
                  { -22, 10, -2 },
                  { -1, 10, -1 },
                  { 2, 10, -2 },
                  { -149, 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 { 1051647, 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 { 2903, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              111,
              145,
              54,
              80,
              183,
              29,
              154,
              147,
              8,
              34,
              45,
              85,
              118,
              177,
              190,
              171,
              132,
              90,
              72,
              117,
              47,
              167,
              134,
              143,
              61,
              30,
              2,
              152,
              158,
              195,
              189,
              9,
              67,
              23,
              81,
              46,
              170,
              165,
              5,
              71,
              157,
              187,
              48,
              27,
              153,
              3,
              142,
              56,
              100,
              108,
              172,
              40,
              176,
              95,
              53,
              130,
              192,
              109,
              140,
              133,
              39,
              186,
              65,
              178,
              146,
              156,
              99,
              79,
              69,
              93,
              94,
              163,
              150,
              86,
              107,
              43,
              38,
              124,
              12,
              62,
              42,
              127,
              194,
              105,
              128,
              16,
              155,
              88,
              76,
              59,
              60,
              123,
              104,
              139,
              78,
              173,
              135,
              68,
              49,
              148,
              82,
              129,
              44,
              89,
              160,
              74,
              25,
              13,
              179,
              91,
              168,
              70,
              149,
              50,
              182,
              114,
              174,
              97,
              28,
              22,
              119,
              31,
              101,
              83,
              64,
              57,
              138,
              7,
              181,
              120,
              41,
              66,
              77,
              87,
              98,
              37,
              52,
              191,
              103,
              151,
              36,
              131,
              35,
              193,
              4,
              14,
              112,
              115,
              159,
              196,
              116,
              18,
              51,
              144,
              20,
              102,
              164,
              113,
              33,
              10,
              26,
              136,
              180,
              32,
              161,
              188,
              92,
              106,
              6,
              141,
              110,
              169,
              15,
              137,
              122,
              121,
              185,
              58,
              73,
              84,
              125,
              162,
              63,
              55,
              21,
              197,
              19,
              11,
              184,
              17,
              96,
              75,
              166,
              126,
              24,
              175
            }
          }
        }
      }
    },
    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 {
          "25",
          "1 -0.18",
          "12 0.3",
          "17 0.3",
          "18 0.57",
          "19 0.57",
          "2 -0.57",
          "20 0.43",
          "21 0.1",
          "22 0.18",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "3 -0.57",
          "4 -0.73",
          "45 0.37",
          "5 -0.66",
          "50 0.4",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "6 -0.87",
          "7 0.3",
          "8 0.06"
        }
      },
      {
        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 { 94, 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 {
          "8",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 6 cation",
          "1 6 donor",
          "6 21 22 23 24 25 26 rings",
          "6 5 8 11 12 16 17 rings",
          "6 7 9 10 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}