PC-Compounds ::= {
  {
    id {
      id cid 1960382
    },
    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
      },
      element {
        s,
        f,
        f,
        f,
        f,
        o,
        o,
        o,
        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,
        c,
        c,
        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,
        5,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        21,
        22,
        22,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        32,
        32,
        33,
        33,
        35,
        35,
        36
      },
      aid2 {
        20,
        21,
        34,
        34,
        34,
        24,
        31,
        58,
        31,
        13,
        14,
        17,
        15,
        16,
        20,
        19,
        25,
        26,
        20,
        28,
        50,
        15,
        37,
        38,
        16,
        39,
        40,
        41,
        42,
        43,
        44,
        18,
        21,
        19,
        45,
        22,
        23,
        23,
        24,
        46,
        27,
        29,
        47,
        48,
        27,
        49,
        31,
        30,
        32,
        51,
        52,
        53,
        33,
        34,
        35,
        54,
        36,
        55,
        36,
        56,
        57
      },
      order {
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        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,
          55,
          56,
          57,
          58
        },
        conformers {
          {
            x {
              { 44452, 10, -4 },
              { -12552, 10, -4 },
              { 70465, 10, -4 },
              { 5603, 10, -3 },
              { 73831, 10, -4 },
              { -60647, 10, -4 },
              { -83746, 10, -4 },
              { -83361, 10, -4 },
              { -943, 10, -4 },
              { 26866, 10, -4 },
              { -44135, 10, -4 },
              { 49459, 10, -4 },
              { 5811, 10, -4 },
              { 6816, 10, -4 },
              { 1754, 10, -3 },
              { 2165, 10, -3 },
              { -14406, 10, -4 },
              { -22231, 10, -4 },
              { -35853, 10, -4 },
              { 39963, 10, -4 },
              { -20001, 10, -4 },
              { -4129, 10, -3 },
              { -33447, 10, -4 },
              { -55631, 10, -4 },
              { -38351, 10, -4 },
              { -57444, 10, -4 },
              { -63621, 10, -4 },
              { 49904, 10, -4 },
              { -32866, 10, -4 },
              { 569, 10, -2 },
              { -7783, 10, -3 },
              { 43218, 10, -4 },
              { 5722, 10, -3 },
              { 64152, 10, -4 },
              { 43539, 10, -4 },
              { 50539, 10, -4 },
              { -1045, 10, -4 },
              { 9517, 10, -4 },
              { 5439, 10, -4 },
              { 3457, 10, -4 },
              { 13769, 10, -4 },
              { 22635, 10, -4 },
              { 22557, 10, -4 },
              { 27411, 10, -4 },
              { -1754, 10, -3 },
              { -37641, 10, -4 },
              { -4622, 10, -3 },
              { -30934, 10, -4 },
              { -62766, 10, -4 },
              { 57764, 10, -4 },
              { -24759, 10, -4 },
              { -40651, 10, -4 },
              { -28921, 10, -4 },
              { 37938, 10, -4 },
              { 62611, 10, -4 },
              { 38391, 10, -4 },
              { 50798, 10, -4 },
              { -93313, 10, -4 }
            },
            y {
              { -15014, 10, -4 },
              { -29042, 10, -4 },
              { 2622, 10, -3 },
              { 24411, 10, -4 },
              { 11922, 10, -4 },
              { -16156, 10, -4 },
              { -5529, 10, -4 },
              { 17303, 10, -4 },
              { -8175, 10, -4 },
              { -8883, 10, -4 },
              { 14894, 10, -4 },
              { -4214, 10, -4 },
              { -20938, 10, -4 },
              { 4216, 10, -4 },
              { -18986, 10, -4 },
              { 1581, 10, -4 },
              { -783, 10, -3 },
              { 3211, 10, -4 },
              { 393, 10, -3 },
              { -9204, 10, -4 },
              { -18431, 10, -4 },
              { -6986, 10, -4 },
              { -1805, 10, -3 },
              { -686, 10, -3 },
              { 26087, 10, -4 },
              { 14753, 10, -4 },
              { 5004, 10, -4 },
              { -3626, 10, -4 },
              { 36434, 10, -4 },
              { 6516, 10, -4 },
              { 6594, 10, -4 },
              { -13376, 10, -4 },
              { 6926, 10, -4 },
              { 1708, 10, -3 },
              { -12967, 10, -4 },
              { -2815, 10, -4 },
              { -28187, 10, -4 },
              { -25087, 10, -4 },
              { 8334, 10, -4 },
              { 11724, 10, -4 },
              { -1565, 10, -3 },
              { -28587, 10, -4 },
              { -1644, 10, -4 },
              { 10808, 10, -4 },
              { 11285, 10, -4 },
              { -26427, 10, -4 },
              { 30917, 10, -4 },
              { 23082, 10, -4 },
              { 23677, 10, -4 },
              { -541, 10, -4 },
              { 32347, 10, -4 },
              { 40077, 10, -4 },
              { 45024, 10, -4 },
              { -21558, 10, -4 },
              { 14736, 10, -4 },
              { -20589, 10, -4 },
              { -2509, 10, -4 },
              { -4871, 10, -4 }
            },
            z {
              { 33518, 10, -4 },
              { -6532, 10, -4 },
              { -10811, 10, -4 },
              { 5275, 10, -4 },
              { 5224, 10, -4 },
              { -13268, 10, -4 },
              { -6802, 10, -4 },
              { -8057, 10, -4 },
              { 7492, 10, -4 },
              { 14917, 10, -4 },
              { 7386, 10, -4 },
              { 9903, 10, -4 },
              { 10105, 10, -4 },
              { 8749, 10, -4 },
              { 19686, 10, -4 },
              { 6253, 10, -4 },
              { 3922, 10, -4 },
              { 7453, 10, -4 },
              { 4025, 10, -4 },
              { 18434, 10, -4 },
              { -3124, 10, -4 },
              { -3136, 10, -4 },
              { -6675, 10, -4 },
              { -707, 10, -3 },
              { 1478, 10, -3 },
              { 3617, 10, -4 },
              { -3146, 10, -4 },
              { -4239, 10, -4 },
              { 5143, 10, -4 },
              { -10571, 10, -4 },
              { -6256, 10, -4 },
              { -11467, 10, -4 },
              { -2451, 10, -3 },
              { -2882, 10, -4 },
              { -25407, 10, -4 },
              { -31929, 10, -4 },
              { 1466, 10, -3 },
              { 651, 10, -4 },
              { 18823, 10, -4 },
              { 1491, 10, -4 },
              { 29439, 10, -4 },
              { 21078, 10, -4 },
              { -4138, 10, -4 },
              { 756, 10, -3 },
              { 12965, 10, -4 },
              { -12177, 10, -4 },
              { 20737, 10, -4 },
              { 22247, 10, -4 },
              { 6768, 10, -4 },
              { 14493, 10, -4 },
              { -974, 10, -4 },
              { -1644, 10, -4 },
              { 10661, 10, -4 },
              { -6657, 10, -4 },
              { -298, 10, -2 },
              { -31185, 10, -4 },
              { -42782, 10, -4 },
              { -8872, 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 "001DE9BE00000001"
              },
              {
                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 { 1323806, 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 { 60984, 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 14129061430358019622",
                  "10554248 39 18116975733457635239",
                  "10670039 82 18270967834564274073",
                  "11479125 193 16082235062728996612",
                  "117089 54 13612868149406452476",
                  "12422481 6 14490477534275514478",
                  "13617811 41 18343019978241198357",
                  "13782708 43 15123503688619066269",
                  "14415361 349 16987977481026944181",
                  "14840074 17 17894640235813813957",
                  "15001296 14 18335420218062976441",
                  "15082195 135 17775290491172270064",
                  "15131766 46 17095814333508186790",
                  "15183329 4 18130793347343129389",
                  "15328829 1 18186525406007248671",
                  "15352257 5 16415477147425044421",
                  "15575132 122 18334856061735259709",
                  "1577012 14 18334569149356085539",
                  "15840311 113 17967808337181461850",
                  "16096371 109 16443064993941653896",
                  "19319366 153 17676198066185756818",
                  "1979834 28 15502377825050984262",
                  "21792934 111 11097846398835213687",
                  "21792964 463 17751370482524293221",
                  "22061861 79 15913327974610596122",
                  "22122407 14 16733275560180224901",
                  "23559900 14 17489867176004667355",
                  "249057 25 18115865205079833665",
                  "25269216 80 18200308969715249015",
                  "27425 322 18335140938394718478",
                  "312425 54 10881399872247911324",
                  "3472631 163 18336549404204778390",
                  "34797466 226 17418084438525363384",
                  "3918712 181 18413102840774453597",
                  "397830 11 14707506801175809961",
                  "4093350 32 17240475880158180354",
                  "4258327 124 17240777206911621575",
                  "46194498 28 17489583506821868992",
                  "5372103 7 17630319969414126744",
                  "5951187 136 18336270150079834596",
                  "59682541 52 16559032688235092558",
                  "59755656 215 17703788081665585759",
                  "6608658 132 18335707100693682717",
                  "9831232 110 16917062287195183103",
                  "9962374 69 12175614075885589112"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 67809, 10, -2 },
                  { 2301, 10, -2 },
                  { 278, 10, -2 },
                  { 24, 10, -1 },
                  { 1476, 10, -2 },
                  { 132, 10, -2 },
                  { 33, 10, -2 },
                  { 1125, 10, -2 },
                  { 802, 10, -2 },
                  { -1, 10, -1 },
                  { -79, 10, -2 },
                  { -5, 10, 0 },
                  { -77, 10, -2 },
                  { -312, 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 { 146829, 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 { 3759, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              99,
              101,
              37,
              13,
              80,
              18,
              16,
              92,
              106,
              104,
              78,
              74,
              89,
              30,
              8,
              31,
              93,
              48,
              17,
              108,
              82,
              26,
              10,
              28,
              94,
              57,
              14,
              85,
              19,
              25,
              100,
              49,
              70,
              105,
              102,
              41,
              66,
              52,
              60,
              42,
              107,
              79,
              32,
              65,
              15,
              98,
              56,
              103,
              34,
              87,
              35,
              88,
              64,
              27,
              76,
              62,
              11,
              55,
              24,
              86,
              46,
              40,
              5,
              39,
              47,
              50,
              53,
              21,
              51,
              7,
              58,
              95,
              67,
              90,
              43,
              63,
              68,
              91,
              20,
              6,
              29,
              83,
              59,
              33,
              36,
              71,
              84,
              54,
              22,
              61,
              23,
              81,
              77,
              97,
              96,
              12,
              69,
              73,
              38,
              45,
              4,
              9,
              75,
              3,
              44,
              2,
              72
            }
          }
        }
      }
    },
    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 {
          "44",
          "1 -0.38",
          "10 -0.66",
          "11 -0.57",
          "12 -0.55",
          "13 0.37",
          "14 0.37",
          "15 0.3",
          "16 0.3",
          "17 0.1",
          "18 -0.15",
          "19 0.1",
          "2 -0.19",
          "20 0.5",
          "21 0.19",
          "22 0.09",
          "23 -0.15",
          "24 0.47",
          "25 0.37",
          "26 -0.05",
          "27 0.03",
          "28 0.12",
          "3 -0.34",
          "30 -0.14",
          "31 0.71",
          "32 -0.15",
          "33 -0.15",
          "34 1.16",
          "35 -0.15",
          "36 -0.15",
          "4 -0.34",
          "45 0.15",
          "46 0.15",
          "49 0.15",
          "5 -0.34",
          "50 0.37",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.5",
          "6 -0.57",
          "7 -0.65",
          "8 -0.57",
          "9 -0.84"
        }
      },
      {
        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 { 82, 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 {
          "12",
          "1 1 acceptor",
          "1 11 cation",
          "1 12 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 cation",
          "3 7 8 31 anion",
          "6 11 19 22 24 26 27 rings",
          "6 17 18 19 21 22 23 rings",
          "6 28 30 32 33 35 36 rings",
          "6 9 10 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      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 2
    }
  }
}