PC-Compounds ::= {
  {
    id {
      id cid 55342537
    },
    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 {
        o,
        o,
        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,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        21,
        21,
        21,
        22,
        22,
        22,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        28,
        28,
        29,
        29,
        30,
        30,
        31
      },
      aid2 {
        17,
        8,
        8,
        27,
        10,
        11,
        14,
        17,
        21,
        22,
        23,
        25,
        50,
        20,
        23,
        27,
        12,
        32,
        33,
        13,
        34,
        35,
        13,
        36,
        37,
        38,
        39,
        15,
        16,
        17,
        18,
        19,
        40,
        20,
        41,
        20,
        42,
        23,
        43,
        44,
        24,
        45,
        46,
        47,
        48,
        49,
        26,
        28,
        27,
        29,
        30,
        51,
        31,
        52,
        31,
        53,
        54
      },
      order {
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          54
        },
        conformers {
          {
            x {
              { 8109, 10, -4 },
              { 69136, 10, -4 },
              { 61432, 10, -4 },
              { -36384, 10, -4 },
              { 7547, 10, -4 },
              { 526, 10, -3 },
              { -24867, 10, -4 },
              { 5961, 10, -3 },
              { -21373, 10, -4 },
              { -1462, 10, -4 },
              { 1334, 10, -4 },
              { -12818, 10, -4 },
              { -1338, 10, -3 },
              { 2033, 10, -3 },
              { 22593, 10, -4 },
              { 3108, 10, -3 },
              { 11468, 10, -4 },
              { 35607, 10, -4 },
              { 44095, 10, -4 },
              { 46359, 10, -4 },
              { -5674, 10, -4 },
              { 9777, 10, -4 },
              { -18082, 10, -4 },
              { 20501, 10, -4 },
              { -36389, 10, -4 },
              { -40678, 10, -4 },
              { -32673, 10, -4 },
              { -43718, 10, -4 },
              { -52159, 10, -4 },
              { -5519, 10, -3 },
              { -59393, 10, -4 },
              { -5721, 10, -4 },
              { 3414, 10, -4 },
              { 5654, 10, -4 },
              { 2521, 10, -4 },
              { -10232, 10, -4 },
              { -22271, 10, -4 },
              { -18585, 10, -4 },
              { -18425, 10, -4 },
              { 29499, 10, -4 },
              { 37143, 10, -4 },
              { 52226, 10, -4 },
              { -5608, 10, -4 },
              { -5225, 10, -4 },
              { 1327, 10, -4 },
              { 13637, 10, -4 },
              { 29289, 10, -4 },
              { 16699, 10, -4 },
              { 23761, 10, -4 },
              { -21768, 10, -4 },
              { -4056, 10, -3 },
              { -55594, 10, -4 },
              { -60858, 10, -4 },
              { -68326, 10, -4 }
            },
            y {
              { 5205, 10, -4 },
              { -5097, 10, -4 },
              { 12758, 10, -4 },
              { 9615, 10, -4 },
              { -17727, 10, -4 },
              { 17074, 10, -4 },
              { 11079, 10, -4 },
              { 1735, 10, -4 },
              { 17167, 10, -4 },
              { -2068, 10, -3 },
              { -20637, 10, -4 },
              { -28546, 10, -4 },
              { -22813, 10, -4 },
              { -12793, 10, -4 },
              { -562, 10, -4 },
              { -20206, 10, -4 },
              { 75, 10, -2 },
              { 4254, 10, -4 },
              { -15391, 10, -4 },
              { -316, 10, -3 },
              { 25005, 10, -4 },
              { 19344, 10, -4 },
              { 17345, 10, -4 },
              { 30021, 10, -4 },
              { 3784, 10, -4 },
              { 3082, 10, -4 },
              { 10193, 10, -4 },
              { -2799, 10, -4 },
              { -4113, 10, -4 },
              { -9993, 10, -4 },
              { -10646, 10, -4 },
              { -11617, 10, -4 },
              { -26519, 10, -4 },
              { -29736, 10, -4 },
              { -12398, 10, -4 },
              { -39196, 10, -4 },
              { -27538, 10, -4 },
              { -13222, 10, -4 },
              { -29411, 10, -4 },
              { -29779, 10, -4 },
              { 13758, 10, -4 },
              { -21442, 10, -4 },
              { 34869, 10, -4 },
              { 263, 10, -2 },
              { 22367, 10, -4 },
              { 10078, 10, -4 },
              { 27513, 10, -4 },
              { 3961, 10, -3 },
              { 31462, 10, -4 },
              { 11501, 10, -4 },
              { -2385, 10, -4 },
              { -4748, 10, -4 },
              { -15101, 10, -4 },
              { -16262, 10, -4 }
            },
            z {
              { -2155, 10, -3 },
              { 1859, 10, -4 },
              { -8327, 10, -4 },
              { 25905, 10, -4 },
              { 3149, 10, -4 },
              { -1586, 10, -4 },
              { -12463, 10, -4 },
              { -2616, 10, -4 },
              { 10315, 10, -4 },
              { -7964, 10, -4 },
              { 16046, 10, -4 },
              { -1458, 10, -4 },
              { 12594, 10, -4 },
              { 1652, 10, -4 },
              { -4662, 10, -4 },
              { 6554, 10, -4 },
              { -9937, 10, -4 },
              { -6075, 10, -4 },
              { 514, 10, -3 },
              { -1174, 10, -4 },
              { -6147, 10, -4 },
              { 12268, 10, -4 },
              { -2274, 10, -4 },
              { 12926, 10, -4 },
              { -9468, 10, -4 },
              { 3856, 10, -4 },
              { 14223, 10, -4 },
              { -19376, 10, -4 },
              { 7277, 10, -4 },
              { -15988, 10, -4 },
              { -27, 10, -2 },
              { -12277, 10, -4 },
              { -15836, 10, -4 },
              { 20357, 10, -4 },
              { 23159, 10, -4 },
              { -1037, 10, -4 },
              { -6861, 10, -4 },
              { 12533, 10, -4 },
              { 19705, 10, -4 },
              { 11457, 10, -4 },
              { -1114, 10, -3 },
              { 907, 10, -3 },
              { -1407, 10, -4 },
              { -17005, 10, -4 },
              { 18513, 10, -4 },
              { 16579, 10, -4 },
              { 6962, 10, -4 },
              { 9245, 10, -4 },
              { 23276, 10, -4 },
              { -22098, 10, -4 },
              { -29768, 10, -4 },
              { 17561, 10, -4 },
              { -23719, 10, -4 },
              { -119, 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 "034C75C900000001"
              },
              {
                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 { 1136726, 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 { 61038, 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 {
                  "10119406 146 18265629693265350206",
                  "10675989 125 16673290358918258821",
                  "10930396 42 17824235273006020912",
                  "11370993 70 15791734075091412779",
                  "11513181 2 18126008156854891070",
                  "11578080 2 17057788883872092722",
                  "12011746 2 18408881845414849366",
                  "12107698 1 17847057805133714281",
                  "12156800 1 16190813056053570747",
                  "13402501 40 18261111889600187843",
                  "13583140 156 16370730330893294280",
                  "13947920 75 18201712977069829726",
                  "14341114 328 17988085478305943152",
                  "14394314 77 18411141303604428377",
                  "14787075 74 18411418384823638184",
                  "14856354 85 16845569850644667557",
                  "14955137 171 16774081769613463360",
                  "15209289 33 18272091578176033633",
                  "15297060 5 17632301177350043003",
                  "17349148 13 18409451358141849239",
                  "17492 54 18335413565332214599",
                  "19319366 153 18186512212058281858",
                  "20028762 73 17846491573751797031",
                  "21033648 29 18040981960785289301",
                  "23559900 14 18263639743878430324",
                  "392239 28 18342460283978677832",
                  "6669772 16 18193261104280440968"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 58958, 10, -2 },
                  { 1263, 10, -2 },
                  { 291, 10, -2 },
                  { 169, 10, -2 },
                  { 555, 10, -2 },
                  { 8, 10, -2 },
                  { 19, 10, -2 },
                  { -175, 10, -2 },
                  { -215, 10, -2 },
                  { 56, 10, -2 },
                  { 87, 10, -2 },
                  { -165, 10, -2 },
                  { 28, 10, -2 },
                  { -78, 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 { 128213, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 3215, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              68,
              57,
              25,
              84,
              7,
              43,
              79,
              87,
              88,
              45,
              36,
              61,
              42,
              14,
              30,
              60,
              10,
              71,
              27,
              77,
              64,
              34,
              69,
              2,
              28,
              9,
              55,
              47,
              6,
              38,
              65,
              72,
              56,
              21,
              63,
              22,
              78,
              73,
              3,
              44,
              11,
              17,
              62,
              70,
              26,
              66,
              51,
              82,
              52,
              50,
              41,
              81,
              86,
              29,
              39,
              76,
              74,
              32,
              8,
              40,
              23,
              53,
              59,
              67,
              18,
              46,
              49,
              33,
              12,
              19,
              85,
              31,
              13,
              75,
              48,
              35,
              83,
              54,
              24,
              4,
              20,
              15,
              16,
              80,
              37,
              58,
              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 {
          "36",
          "1 -0.57",
          "10 0.37",
          "11 0.37",
          "14 0.1",
          "15 0.09",
          "16 -0.15",
          "17 0.54",
          "18 -0.15",
          "19 -0.15",
          "2 -0.52",
          "20 0.13",
          "21 0.36",
          "22 0.3",
          "23 0.44",
          "25 0.1",
          "26 0.09",
          "27 0.69",
          "28 -0.15",
          "29 -0.15",
          "3 -0.52",
          "30 -0.15",
          "31 -0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "5 -0.84",
          "50 0.4",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "6 -0.66",
          "7 -0.55",
          "8 0.91",
          "9 -0.66"
        }
      },
      {
        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 { 8, 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 {
          "12",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 anion",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 7 donor",
          "1 9 donor",
          "5 5 10 11 12 13 rings",
          "6 14 15 16 18 19 20 rings",
          "6 25 26 28 29 30 31 rings",
          "6 7 9 23 25 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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 10
    }
  }
}