PC-Compounds ::= {
  {
    id {
      id cid 18572131
    },
    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 {
        s,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        32,
        32,
        32
      },
      aid2 {
        12,
        15,
        13,
        20,
        21,
        30,
        12,
        13,
        18,
        14,
        21,
        40,
        12,
        19,
        20,
        24,
        43,
        16,
        30,
        45,
        13,
        19,
        20,
        17,
        22,
        21,
        33,
        34,
        17,
        23,
        35,
        36,
        37,
        38,
        39,
        25,
        41,
        25,
        42,
        26,
        27,
        44,
        28,
        46,
        29,
        47,
        31,
        48,
        31,
        49,
        32,
        50,
        51,
        52,
        53
      },
      order {
        single,
        single,
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 45117, 10, -4 },
              { -594, 10, -4 },
              { -18975, 10, -4 },
              { 50025, 10, -4 },
              { -13118, 10, -4 },
              { 20548, 10, -4 },
              { 30592, 10, -4 },
              { 221, 10, -2 },
              { -20452, 10, -4 },
              { -11523, 10, -4 },
              { 444, 10, -4 },
              { 27585, 10, -4 },
              { 6573, 10, -4 },
              { 2223, 10, -3 },
              { 49199, 10, -4 },
              { 124, 10, -3 },
              { 9472, 10, -4 },
              { 27308, 10, -4 },
              { 847, 10, -3 },
              { -13988, 10, -4 },
              { 43475, 10, -4 },
              { 26754, 10, -4 },
              { 5764, 10, -4 },
              { -34279, 10, -4 },
              { 1852, 10, -3 },
              { -431, 10, -2 },
              { -39078, 10, -4 },
              { -56718, 10, -4 },
              { -52696, 10, -4 },
              { -17747, 10, -4 },
              { -61515, 10, -4 },
              { -31633, 10, -4 },
              { 60078, 10, -4 },
              { 45471, 10, -4 },
              { 6533, 10, -4 },
              { 3418, 10, -3 },
              { 20235, 10, -4 },
              { 32991, 10, -4 },
              { 4411, 10, -4 },
              { 2662, 10, -3 },
              { 36486, 10, -4 },
              { -545, 10, -4 },
              { -14835, 10, -4 },
              { 22031, 10, -4 },
              { -1691, 10, -3 },
              { -40123, 10, -4 },
              { -32312, 10, -4 },
              { -63596, 10, -4 },
              { -56433, 10, -4 },
              { -72118, 10, -4 },
              { -37872, 10, -4 },
              { -31174, 10, -4 },
              { -361, 10, -2 }
            },
            y {
              { -22593, 10, -4 },
              { -21841, 10, -4 },
              { -21733, 10, -4 },
              { 8766, 10, -4 },
              { 16981, 10, -4 },
              { -22175, 10, -4 },
              { 79, 10, -2 },
              { -19547, 10, -4 },
              { -12215, 10, -4 },
              { 31912, 10, -4 },
              { -1919, 10, -3 },
              { -21286, 10, -4 },
              { -21187, 10, -4 },
              { 17607, 10, -4 },
              { -6501, 10, -4 },
              { 29544, 10, -4 },
              { 19971, 10, -4 },
              { -24157, 10, -4 },
              { -18537, 10, -4 },
              { -17911, 10, -4 },
              { 4314, 10, -4 },
              { 24815, 10, -4 },
              { 3675, 10, -3 },
              { -95, 10, -2 },
              { 34387, 10, -4 },
              { -12633, 10, -4 },
              { -3688, 10, -4 },
              { -9956, 10, -4 },
              { -101, 10, -3 },
              { 25726, 10, -4 },
              { -4145, 10, -4 },
              { 31132, 10, -4 },
              { -5348, 10, -4 },
              { -5613, 10, -4 },
              { 1409, 10, -3 },
              { -15823, 10, -4 },
              { -2466, 10, -3 },
              { -33502, 10, -4 },
              { -16996, 10, -4 },
              { 3297, 10, -4 },
              { 23561, 10, -4 },
              { 44238, 10, -4 },
              { -9388, 10, -4 },
              { 40005, 10, -4 },
              { 39032, 10, -4 },
              { -17131, 10, -4 },
              { -119, 10, -3 },
              { -12388, 10, -4 },
              { 3519, 10, -4 },
              { -2057, 10, -4 },
              { 29149, 10, -4 },
              { 41907, 10, -4 },
              { 26255, 10, -4 }
            },
            z {
              { 3597, 10, -4 },
              { -18237, 10, -4 },
              { 17849, 10, -4 },
              { -7674, 10, -4 },
              { 21964, 10, -4 },
              { -8143, 10, -4 },
              { 5499, 10, -4 },
              { 1555, 10, -3 },
              { -3641, 10, -4 },
              { 3788, 10, -4 },
              { 5109, 10, -4 },
              { 3934, 10, -4 },
              { -8272, 10, -4 },
              { -522, 10, -4 },
              { 10628, 10, -4 },
              { -1331, 10, -4 },
              { 46, 10, -2 },
              { -20994, 10, -4 },
              { 15788, 10, -4 },
              { 7258, 10, -4 },
              { 1717, 10, -4 },
              { -11575, 10, -4 },
              { -12384, 10, -4 },
              { -5063, 10, -4 },
              { -17505, 10, -4 },
              { 528, 10, -3 },
              { -16801, 10, -4 },
              { 3884, 10, -4 },
              { -18195, 10, -4 },
              { 14713, 10, -4 },
              { -7853, 10, -4 },
              { 17032, 10, -4 },
              { 1099, 10, -3 },
              { 2088, 10, -3 },
              { 13183, 10, -4 },
              { -22742, 10, -4 },
              { -29311, 10, -4 },
              { -20653, 10, -4 },
              { 25742, 10, -4 },
              { 13651, 10, -4 },
              { -16103, 10, -4 },
              { -17107, 10, -4 },
              { -11638, 10, -4 },
              { -26113, 10, -4 },
              { -1101, 10, -4 },
              { 14648, 10, -4 },
              { -24933, 10, -4 },
              { 11931, 10, -4 },
              { -27332, 10, -4 },
              { -8939, 10, -4 },
              { 827, 10, -3 },
              { 18842, 10, -4 },
              { 25741, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "011B636300000001"
              },
              {
                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 { 980039, 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 { 50748, 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 {
                  "10190206 1 18045812167591773108",
                  "10675989 125 18267022950180055169",
                  "11513181 2 17703230594493697863",
                  "11578080 2 14057299644204244580",
                  "12166972 35 17603587400439729270",
                  "12422481 6 18128829542372051323",
                  "12788726 201 18057905699558104129",
                  "13165054 235 18270670962478377237",
                  "13402501 40 18187075187311222645",
                  "140371 6 18410017636578997499",
                  "14251757 17 17968360278848827877",
                  "14464042 87 18342173362577078041",
                  "151778 21 17898571144570897389",
                  "20691752 17 18042417828655450690",
                  "20764821 26 17970916561283571980",
                  "20775438 99 17474915785331298669",
                  "21475661 188 18042399304124256710",
                  "21860390 5 18410291449429017606",
                  "3298306 158 18048318031367342605",
                  "338550 245 18338529542826324889",
                  "3493558 16 18043253650650323679",
                  "463206 1 18129089207868946447",
                  "469060 322 18043529400045147513",
                  "46939830 39 17530964704875357604",
                  "5265222 85 17395027885802754757",
                  "581034 39 17417815007032901015"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 61401, 10, -2 },
                  { 106, 10, -1 },
                  { 477, 10, -2 },
                  { 193, 10, -2 },
                  { 865, 10, -2 },
                  { 395, 10, -2 },
                  { 12, 10, -2 },
                  { -396, 10, -2 },
                  { 16, 10, -1 },
                  { -189, 10, -2 },
                  { 29, 10, -2 },
                  { 61, 10, -2 },
                  { 14, 10, -2 },
                  { -147, 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 { 1301979, 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 { 3435, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              16,
              68,
              28,
              79,
              22,
              44,
              67,
              78,
              29,
              85,
              57,
              80,
              11,
              65,
              2,
              70,
              66,
              12,
              77,
              87,
              84,
              72,
              86,
              83,
              36,
              42,
              56,
              48,
              26,
              21,
              38,
              46,
              73,
              31,
              54,
              49,
              71,
              88,
              40,
              43,
              25,
              3,
              82,
              33,
              50,
              17,
              8,
              14,
              13,
              60,
              5,
              74,
              6,
              41,
              34,
              63,
              76,
              59,
              20,
              37,
              61,
              52,
              18,
              32,
              19,
              55,
              9,
              24,
              81,
              39,
              69,
              10,
              35,
              62,
              45,
              75,
              15,
              30,
              47,
              7,
              53,
              27,
              51,
              64,
              58,
              4,
              23
            }
          }
        }
      }
    },
    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 {
          "45",
          "1 -0.37",
          "10 -0.55",
          "11 0.03",
          "12 0.65",
          "13 0.62",
          "14 0.12",
          "15 0.29",
          "16 0.12",
          "17 -0.15",
          "18 0.3",
          "19 0.02",
          "2 -0.57",
          "20 0.62",
          "21 0.57",
          "22 -0.15",
          "23 -0.15",
          "24 0.12",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 0.57",
          "31 -0.15",
          "32 0.06",
          "35 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.37",
          "41 0.15",
          "42 0.15",
          "43 0.37",
          "44 0.15",
          "45 0.37",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "6 -0.42",
          "7 -0.55",
          "8 -0.62",
          "9 -0.55"
        }
      },
      {
        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 { 1, 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 10 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 donor",
          "1 9 donor",
          "6 14 16 17 22 23 25 rings",
          "6 24 26 27 28 29 31 rings",
          "6 6 8 11 12 13 19 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      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 8
    }
  }
}