PC-Compounds ::= {
  {
    id {
      id cid 55950783
    },
    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,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66
      },
      element {
        s,
        o,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 4,
          value -1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        26,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31
      },
      aid2 {
        24,
        29,
        14,
        15,
        8,
        8,
        12,
        13,
        15,
        14,
        16,
        19,
        23,
        10,
        11,
        14,
        32,
        12,
        33,
        34,
        13,
        35,
        36,
        37,
        38,
        39,
        40,
        17,
        18,
        41,
        42,
        21,
        22,
        20,
        43,
        44,
        45,
        46,
        47,
        28,
        48,
        49,
        23,
        50,
        25,
        51,
        24,
        25,
        53,
        27,
        30,
        31,
        52,
        29,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66
      },
      order {
        single,
        single,
        double,
        double,
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66
        },
        conformers {
          {
            x {
              { 54806, 10, -4 },
              { -43618, 10, -4 },
              { 2697, 10, -4 },
              { 41222, 10, -4 },
              { 51468, 10, -4 },
              { -9182, 10, -4 },
              { -49933, 10, -4 },
              { 43027, 10, -4 },
              { -335, 10, -2 },
              { -32449, 10, -4 },
              { -19751, 10, -4 },
              { -22031, 10, -4 },
              { -9663, 10, -4 },
              { -42754, 10, -4 },
              { 2292, 10, -4 },
              { -48602, 10, -4 },
              { 15067, 10, -4 },
              { -58501, 10, -4 },
              { -59282, 10, -4 },
              { -56956, 10, -4 },
              { 2306, 10, -3 },
              { 19213, 10, -4 },
              { 35197, 10, -4 },
              { 39343, 10, -4 },
              { 3135, 10, -3 },
              { 34432, 10, -4 },
              { 3973, 10, -3 },
              { -66534, 10, -4 },
              { 49016, 10, -4 },
              { 46148, 10, -4 },
              { 24686, 10, -4 },
              { -37289, 10, -4 },
              { -4219, 10, -3 },
              { -29554, 10, -4 },
              { -16122, 10, -4 },
              { -20211, 10, -4 },
              { -25154, 10, -4 },
              { -21002, 10, -4 },
              { 118, 10, -4 },
              { -12573, 10, -4 },
              { -50311, 10, -4 },
              { -38433, 10, -4 },
              { -68737, 10, -4 },
              { -57373, 10, -4 },
              { -55792, 10, -4 },
              { -5995, 10, -3 },
              { -69184, 10, -4 },
              { -46675, 10, -4 },
              { -58816, 10, -4 },
              { 19773, 10, -4 },
              { 13064, 10, -4 },
              { 29075, 10, -4 },
              { 34375, 10, -4 },
              { 44949, 10, -4 },
              { 30994, 10, -4 },
              { -76933, 10, -4 },
              { -65284, 10, -4 },
              { -64665, 10, -4 },
              { 44045, 10, -4 },
              { 57982, 10, -4 },
              { 42497, 10, -4 },
              { 52203, 10, -4 },
              { 52652, 10, -4 },
              { 16134, 10, -4 },
              { 20836, 10, -4 },
              { 29532, 10, -4 }
            },
            y {
              { 2344, 10, -4 },
              { -3911, 10, -4 },
              { -39485, 10, -4 },
              { -1637, 10, -4 },
              { -20309, 10, -4 },
              { -20205, 10, -4 },
              { 11966, 10, -4 },
              { -1136, 10, -3 },
              { -553, 10, -3 },
              { -20569, 10, -4 },
              { 1184, 10, -4 },
              { -27108, 10, -4 },
              { -5836, 10, -4 },
              { 84, 10, -3 },
              { -27452, 10, -4 },
              { 17262, 10, -4 },
              { -2025, 10, -3 },
              { 1093, 10, -3 },
              { 19113, 10, -4 },
              { 16252, 10, -4 },
              { -19116, 10, -4 },
              { -14544, 10, -4 },
              { -12274, 10, -4 },
              { -6568, 10, -4 },
              { -7704, 10, -4 },
              { 38653, 10, -4 },
              { 24683, 10, -4 },
              { 9334, 10, -4 },
              { 18734, 10, -4 },
              { 4834, 10, -3 },
              { 44223, 10, -4 },
              { -4695, 10, -4 },
              { -25389, 10, -4 },
              { -22396, 10, -4 },
              { 758, 10, -4 },
              { 11808, 10, -4 },
              { -26569, 10, -4 },
              { -37697, 10, -4 },
              { -1115, 10, -4 },
              { -4798, 10, -4 },
              { 28095, 10, -4 },
              { 16138, 10, -4 },
              { 12866, 10, -4 },
              { 27, 10, -4 },
              { 29403, 10, -4 },
              { 14378, 10, -4 },
              { 19092, 10, -4 },
              { 14664, 10, -4 },
              { 27052, 10, -4 },
              { -23583, 10, -4 },
              { -15384, 10, -4 },
              { 37913, 10, -4 },
              { -345, 10, -3 },
              { 25313, 10, -4 },
              { 18247, 10, -4 },
              { 10937, 10, -4 },
              { 13294, 10, -4 },
              { -1447, 10, -4 },
              { 18132, 10, -4 },
              { 24859, 10, -4 },
              { 58552, 10, -4 },
              { 45812, 10, -4 },
              { 48447, 10, -4 },
              { 375, 10, -2 },
              { 54, 10, -1 },
              { 45387, 10, -4 }
            },
            z {
              { 6629, 10, -4 },
              { 26248, 10, -4 },
              { 5615, 10, -4 },
              { -26484, 10, -4 },
              { -21162, 10, -4 },
              { -205, 10, -4 },
              { 1049, 10, -3 },
              { -18797, 10, -4 },
              { 4993, 10, -4 },
              { 7714, 10, -4 },
              { 5838, 10, -4 },
              { -1334, 10, -4 },
              { -3215, 10, -4 },
              { 14894, 10, -4 },
              { 3093, 10, -4 },
              { -3058, 10, -4 },
              { 3784, 10, -4 },
              { -12778, 10, -4 },
              { 19087, 10, -4 },
              { -27044, 10, -4 },
              { -7591, 10, -4 },
              { 15819, 10, -4 },
              { -6933, 10, -4 },
              { 5103, 10, -4 },
              { 16479, 10, -4 },
              { 5008, 10, -4 },
              { 1216, 10, -4 },
              { -36619, 10, -4 },
              { 11789, 10, -4 },
              { 6801, 10, -4 },
              { -5381, 10, -4 },
              { -5213, 10, -4 },
              { 625, 10, -3 },
              { 18148, 10, -4 },
              { 16201, 10, -4 },
              { 3249, 10, -4 },
              { -1183, 10, -3 },
              { 1241, 10, -4 },
              { -2088, 10, -4 },
              { -13736, 10, -4 },
              { -2628, 10, -4 },
              { -6836, 10, -4 },
              { -9329, 10, -4 },
              { -12814, 10, -4 },
              { 20347, 10, -4 },
              { 28917, 10, -4 },
              { 14451, 10, -4 },
              { -305, 10, -2 },
              { -272, 10, -2 },
              { -16955, 10, -4 },
              { 24742, 10, -4 },
              { 14558, 10, -4 },
              { 26014, 10, -4 },
              { -8427, 10, -4 },
              { -334, 10, -4 },
              { -33601, 10, -4 },
              { -46745, 10, -4 },
              { -36934, 10, -4 },
              { 21519, 10, -4 },
              { 13047, 10, -4 },
              { 8377, 10, -4 },
              { 15554, 10, -4 },
              { -2012, 10, -4 },
              { -6635, 10, -4 },
              { -2297, 10, -4 },
              { -15134, 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 "0355BDBF0000000E"
              },
              {
                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 { 776305, 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 { 50849, 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 {
                  "10811444 77 18262219080640656205",
                  "10928967 22 8070027800303168217",
                  "11828042 140 17314764375116248349",
                  "11828042 207 18267285570308833485",
                  "12422481 6 17385997399134542525",
                  "14251764 38 18123193673860241312",
                  "14790565 3 18340211902483985627",
                  "14950920 106 14634874166819938419",
                  "15082195 135 17916852633952717374",
                  "15163728 17 17763481891071964084",
                  "15183329 4 14620515571442764811",
                  "15336146 87 17749959976345187139",
                  "19309040 13 17702962455137641973",
                  "20715895 44 18343586261458422520",
                  "21388113 180 18335693953635265877",
                  "23559900 14 18130239202732509238",
                  "2838139 119 18268988683664568915",
                  "312425 54 13046233740724793845",
                  "437795 96 18114168761981816069",
                  "5081480 168 17554377727336761380",
                  "53794403 172 18339088193380384492",
                  "57527585 21 17697028507194324950",
                  "6086070 43 18337943519860157346"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 60339, 10, -2 },
                  { 1636, 10, -2 },
                  { 504, 10, -2 },
                  { 25, 10, -1 },
                  { 1449, 10, -2 },
                  { 448, 10, -2 },
                  { 178, 10, -2 },
                  { 1224, 10, -2 },
                  { 482, 10, -2 },
                  { -63, 10, -1 },
                  { -29, 10, -2 },
                  { 376, 10, -2 },
                  { 45, 10, -2 },
                  { 287, 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 { 1210585, 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 { 3582, 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 {
              14,
              108,
              121,
              156,
              142,
              178,
              129,
              182,
              51,
              74,
              179,
              20,
              93,
              120,
              75,
              94,
              73,
              80,
              98,
              91,
              88,
              190,
              90,
              78,
              184,
              52,
              123,
              169,
              140,
              175,
              124,
              87,
              177,
              35,
              125,
              189,
              107,
              64,
              176,
              41,
              30,
              113,
              55,
              10,
              13,
              48,
              133,
              60,
              110,
              116,
              32,
              138,
              164,
              70,
              130,
              181,
              24,
              37,
              36,
              158,
              166,
              62,
              137,
              135,
              46,
              21,
              57,
              28,
              68,
              173,
              102,
              111,
              119,
              106,
              50,
              105,
              144,
              132,
              162,
              186,
              170,
              67,
              109,
              53,
              131,
              86,
              168,
              163,
              160,
              65,
              47,
              127,
              155,
              97,
              83,
              12,
              167,
              82,
              40,
              44,
              180,
              128,
              141,
              103,
              157,
              165,
              172,
              42,
              147,
              104,
              16,
              146,
              139,
              151,
              25,
              153,
              38,
              171,
              33,
              59,
              112,
              187,
              174,
              101,
              115,
              15,
              89,
              72,
              22,
              152,
              154,
              114,
              79,
              85,
              161,
              148,
              159,
              117,
              145,
              56,
              66,
              96,
              81,
              69,
              122,
              49,
              188,
              31,
              77,
              45,
              6,
              150,
              100,
              143,
              126,
              27,
              183,
              34,
              149,
              118,
              99,
              19,
              92,
              134,
              84,
              58,
              136,
              39,
              43,
              185,
              23,
              3,
              29,
              18,
              76,
              4,
              95,
              26,
              7,
              2,
              54,
              5,
              61,
              17,
              1,
              9,
              11,
              71,
              63,
              8
            }
          }
        }
      }
    },
    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 -0.33",
          "12 0.3",
          "13 0.3",
          "14 0.57",
          "15 0.54",
          "16 0.3",
          "17 0.09",
          "19 0.3",
          "2 -0.57",
          "21 -0.15",
          "22 -0.15",
          "23 0.13",
          "24 0.1",
          "25 -0.15",
          "29 0.23",
          "3 -0.57",
          "4 -0.52",
          "5 -0.52",
          "50 0.15",
          "51 0.15",
          "53 0.15",
          "6 -0.66",
          "7 -0.66",
          "8 0.91",
          "9 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 { 132, 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 {
          "10",
          "1 2 acceptor",
          "1 28 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 anion",
          "1 5 acceptor",
          "3 26 30 31 hydrophobe",
          "4 1 26 27 29 hydrophobe",
          "6 17 21 22 23 24 25 rings",
          "6 6 9 10 11 12 13 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 1
    }
  }
}