PC-Compounds ::= {
  {
    id {
      id cid 72859093
    },
    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
      },
      element {
        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,
        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,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27
      },
      aid2 {
        13,
        21,
        6,
        12,
        13,
        15,
        24,
        19,
        21,
        44,
        7,
        8,
        28,
        9,
        29,
        30,
        10,
        31,
        32,
        11,
        33,
        34,
        11,
        35,
        36,
        37,
        38,
        15,
        39,
        40,
        14,
        16,
        17,
        18,
        19,
        20,
        21,
        41,
        23,
        42,
        22,
        25,
        43,
        26,
        45,
        27,
        46,
        27,
        48,
        26,
        47,
        49,
        50
      },
      order {
        double,
        double,
        single,
        single,
        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,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 2937, 10, -4 },
              { -37401, 10, -4 },
              { 10119, 10, -4 },
              { 6485, 10, -4 },
              { -40402, 10, -4 },
              { 24238, 10, -4 },
              { 28493, 10, -4 },
              { 27775, 10, -4 },
              { 43296, 10, -4 },
              { 42574, 10, -4 },
              { 46803, 10, -4 },
              { 6643, 10, -4 },
              { 414, 10, -4 },
              { -13675, 10, -4 },
              { 11319, 10, -4 },
              { -21934, 10, -4 },
              { -18834, 10, -4 },
              { 20145, 10, -4 },
              { -35285, 10, -4 },
              { -17194, 10, -4 },
              { -3297, 10, -3 },
              { -43688, 10, -4 },
              { 24274, 10, -4 },
              { 10721, 10, -4 },
              { -25575, 10, -4 },
              { -38794, 10, -4 },
              { 19517, 10, -4 },
              { 29946, 10, -4 },
              { 22745, 10, -4 },
              { 2653, 10, -3 },
              { 25366, 10, -4 },
              { 21964, 10, -4 },
              { 49355, 10, -4 },
              { 45851, 10, -4 },
              { 4462, 10, -3 },
              { 48597, 10, -4 },
              { 57591, 10, -4 },
              { 41835, 10, -4 },
              { 11282, 10, -4 },
              { -4057, 10, -4 },
              { -12979, 10, -4 },
              { 23818, 10, -4 },
              { -6963, 10, -4 },
              { -501, 10, -2 },
              { -54014, 10, -4 },
              { 31186, 10, -4 },
              { -2175, 10, -3 },
              { 6721, 10, -4 },
              { -45266, 10, -4 },
              { 22601, 10, -4 }
            },
            y {
              { -22551, 10, -4 },
              { -25862, 10, -4 },
              { -7523, 10, -4 },
              { 21432, 10, -4 },
              { -8608, 10, -4 },
              { -923, 10, -3 },
              { -23688, 10, -4 },
              { -4946, 10, -4 },
              { -25848, 10, -4 },
              { -7144, 10, -4 },
              { -21552, 10, -4 },
              { 1918, 10, -4 },
              { -1447, 10, -3 },
              { -11838, 10, -4 },
              { 15832, 10, -4 },
              { -1455, 10, -4 },
              { -19783, 10, -4 },
              { 2214, 10, -3 },
              { -124, 10, -4 },
              { 7186, 10, -4 },
              { -18429, 10, -4 },
              { 9539, 10, -4 },
              { 35026, 10, -4 },
              { 33966, 10, -4 },
              { 16857, 10, -4 },
              { 18032, 10, -4 },
              { 41123, 10, -4 },
              { -2926, 10, -4 },
              { -30826, 10, -4 },
              { -26241, 10, -4 },
              { 5641, 10, -4 },
              { -10448, 10, -4 },
              { -20131, 10, -4 },
              { -36412, 10, -4 },
              { -4614, 10, -4 },
              { -348, 10, -4 },
              { -22598, 10, -4 },
              { -28222, 10, -4 },
              { -1811, 10, -4 },
              { 2442, 10, -4 },
              { -27528, 10, -4 },
              { 17325, 10, -4 },
              { 6459, 10, -4 },
              { -7396, 10, -4 },
              { 10518, 10, -4 },
              { 40308, 10, -4 },
              { 23467, 10, -4 },
              { 38265, 10, -4 },
              { 25555, 10, -4 },
              { 51159, 10, -4 }
            },
            z {
              { -12286, 10, -4 },
              { 22602, 10, -4 },
              { 3988, 10, -4 },
              { 59, 10, -4 },
              { 7697, 10, -4 },
              { 1549, 10, -4 },
              { 4242, 10, -4 },
              { -12713, 10, -4 },
              { 1202, 10, -4 },
              { -15741, 10, -4 },
              { -13015, 10, -4 },
              { 14528, 10, -4 },
              { -3283, 10, -4 },
              { -58, 10, -4 },
              { 11374, 10, -4 },
              { -6414, 10, -4 },
              { 9439, 10, -4 },
              { 19994, 10, -4 },
              { -2278, 10, -4 },
              { -16372, 10, -4 },
              { 13871, 10, -4 },
              { -7902, 10, -4 },
              { 16795, 10, -4 },
              { -2723, 10, -4 },
              { -2201, 10, -3 },
              { -17785, 10, -4 },
              { 5238, 10, -4 },
              { 8485, 10, -4 },
              { -1749, 10, -4 },
              { 14731, 10, -4 },
              { -14206, 10, -4 },
              { -20187, 10, -4 },
              { 8339, 10, -4 },
              { 2602, 10, -4 },
              { -26206, 10, -4 },
              { -9585, 10, -4 },
              { -14629, 10, -4 },
              { -20168, 10, -4 },
              { 2375, 10, -3 },
              { 16621, 10, -4 },
              { 14306, 10, -4 },
              { 28992, 10, -4 },
              { -19979, 10, -4 },
              { 10476, 10, -4 },
              { -4657, 10, -4 },
              { 23293, 10, -4 },
              { -29736, 10, -4 },
              { -11846, 10, -4 },
              { -22194, 10, -4 },
              { 2545, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0457BDD500000003"
              },
              {
                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 { 72648, 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 { 40623, 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 {
                  "10165383 225 17623024794602368545",
                  "10366900 7 18261669290698715951",
                  "10369192 42 17835243720134390256",
                  "11578080 2 18335991959687670260",
                  "12156800 1 11678843958778309829",
                  "12160290 23 17267518184265322072",
                  "12422481 6 17981571001636362680",
                  "12623949 98 17909858718184039095",
                  "12788726 201 17834385727496950858",
                  "13134695 92 17775279461174007776",
                  "13149001 5 18410564068093141845",
                  "133893 2 17915723461507596484",
                  "13583140 156 18409443708721173330",
                  "13911987 19 18272380732881707710",
                  "14251757 17 18409445895101821456",
                  "14347329 18 16953082125239695013",
                  "15775530 1 18262793102950564323",
                  "15806764 133 18410299124630117803",
                  "17357779 13 17916578718398067654",
                  "1813 80 17489315135658399086",
                  "18785283 64 18122914393490616608",
                  "18981168 100 18266165317887059445",
                  "19319366 153 17182774373474486981",
                  "20600515 1 18120955926710134996",
                  "20775438 99 17835760392025974103",
                  "21304303 282 17400633832252585252",
                  "22182313 1 18337946899956864032",
                  "22907989 373 17980785756917715710",
                  "23175994 123 18271529688900238399",
                  "23419403 2 18340212976210056129",
                  "23559900 14 17968098668180354759",
                  "25019877 29 16329934356715444158",
                  "3493558 16 17823152146044619372",
                  "5081480 168 18272378567811929916",
                  "6049 1 18335139838492200443",
                  "6287921 2 17902804289964992613",
                  "6823239 73 18187081793066265425",
                  "70251023 43 18339633559917239135",
                  "7226269 152 17975114462766919442",
                  "7399639 24 17905605858408818275",
                  "81228 2 17769378223475049120",
                  "9862522 239 17763718272412184888"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 52897, 10, -2 },
                  { 83, 10, -1 },
                  { 44, 10, -1 },
                  { 202, 10, -2 },
                  { 91, 10, -2 },
                  { 401, 10, -2 },
                  { -4, 10, -2 },
                  { -417, 10, -2 },
                  { 218, 10, -2 },
                  { -337, 10, -2 },
                  { -163, 10, -2 },
                  { 7, 10, -1 },
                  { 27, 10, -2 },
                  { 378, 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 { 114905, 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 { 2843, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              3,
              37,
              133,
              45,
              112,
              97,
              61,
              23,
              67,
              84,
              105,
              137,
              55,
              42,
              124,
              141,
              132,
              73,
              100,
              150,
              140,
              78,
              98,
              106,
              10,
              83,
              32,
              146,
              128,
              149,
              54,
              148,
              80,
              142,
              47,
              96,
              86,
              64,
              129,
              38,
              18,
              17,
              82,
              35,
              135,
              69,
              85,
              143,
              43,
              99,
              11,
              120,
              34,
              50,
              41,
              90,
              39,
              109,
              29,
              25,
              93,
              145,
              131,
              51,
              113,
              134,
              130,
              19,
              102,
              71,
              33,
              48,
              44,
              125,
              151,
              74,
              94,
              77,
              56,
              52,
              31,
              30,
              40,
              110,
              108,
              117,
              72,
              101,
              139,
              49,
              114,
              63,
              122,
              89,
              104,
              57,
              68,
              115,
              91,
              28,
              136,
              88,
              138,
              58,
              147,
              22,
              62,
              12,
              60,
              116,
              103,
              20,
              127,
              126,
              46,
              119,
              9,
              53,
              59,
              75,
              2,
              15,
              21,
              92,
              111,
              27,
              118,
              8,
              14,
              95,
              65,
              81,
              70,
              4,
              13,
              5,
              87,
              6,
              76,
              26,
              144,
              7,
              16,
              1,
              107,
              66,
              24,
              123,
              121,
              79,
              36
            }
          }
        }
      }
    },
    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 {
          "32",
          "1 -0.57",
          "12 0.44",
          "13 0.62",
          "14 -0.01",
          "15 0.17",
          "16 0.03",
          "17 -0.14",
          "18 -0.15",
          "19 0.12",
          "2 -0.57",
          "20 -0.15",
          "21 0.62",
          "22 -0.15",
          "23 -0.15",
          "24 0.16",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "3 -0.66",
          "4 -0.62",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.37",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.55",
          "50 0.15",
          "6 0.3"
        }
      },
      {
        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 { 62, 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 1 acceptor",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "6 16 19 20 22 25 26 rings",
          "6 4 15 18 23 24 27 rings",
          "6 5 14 16 17 19 21 rings",
          "6 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}