PC-Compounds ::= {
  {
    id {
      id cid 60598343
    },
    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
      },
      element {
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        30
      },
      aid2 {
        12,
        13,
        19,
        26,
        24,
        8,
        11,
        13,
        12,
        14,
        38,
        18,
        24,
        25,
        9,
        12,
        31,
        10,
        32,
        33,
        11,
        34,
        35,
        36,
        37,
        15,
        16,
        39,
        40,
        19,
        20,
        17,
        41,
        42,
        18,
        43,
        44,
        45,
        46,
        21,
        22,
        47,
        23,
        48,
        23,
        49,
        50,
        27,
        28,
        51,
        30,
        52,
        53,
        29,
        54,
        29,
        55,
        56,
        57,
        58,
        59
      },
      order {
        double,
        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,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 5,
        top 9,
        bottom 12,
        below 31,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { -284, 10, -3 },
              { -662, 10, -3 },
              { -6868, 10, -4 },
              { 28919, 10, -4 },
              { -22259, 10, -4 },
              { 2091, 10, -4 },
              { 36172, 10, -4 },
              { -18495, 10, -4 },
              { -29962, 10, -4 },
              { -35284, 10, -4 },
              { -33697, 10, -4 },
              { -5655, 10, -4 },
              { -16234, 10, -4 },
              { 14838, 10, -4 },
              { -21751, 10, -4 },
              { 26486, 10, -4 },
              { 25456, 10, -4 },
              { 37046, 10, -4 },
              { -16882, 10, -4 },
              { -31988, 10, -4 },
              { -22249, 10, -4 },
              { -37355, 10, -4 },
              { -32486, 10, -4 },
              { 32042, 10, -4 },
              { 39507, 10, -4 },
              { -6762, 10, -4 },
              { 31514, 10, -4 },
              { 38973, 10, -4 },
              { 34846, 10, -4 },
              { -505, 10, -4 },
              { -17186, 10, -4 },
              { -3779, 10, -3 },
              { -26955, 10, -4 },
              { -29106, 10, -4 },
              { -45632, 10, -4 },
              { -31953, 10, -4 },
              { -42458, 10, -4 },
              { -122, 10, -3 },
              { 14611, 10, -4 },
              { 16038, 10, -4 },
              { 35876, 10, -4 },
              { 2682, 10, -3 },
              { 16221, 10, -4 },
              { 2499, 10, -3 },
              { 46623, 10, -4 },
              { 37205, 10, -4 },
              { -3586, 10, -3 },
              { -18565, 10, -4 },
              { -45314, 10, -4 },
              { -3662, 10, -3 },
              { 42614, 10, -4 },
              { -16898, 10, -4 },
              { -881, 10, -4 },
              { 28376, 10, -4 },
              { 41594, 10, -4 },
              { 34495, 10, -4 },
              { 9657, 10, -4 },
              { -6218, 10, -4 },
              { -111, 10, -4 }
            },
            y {
              { 21882, 10, -4 },
              { 2349, 10, -4 },
              { -16009, 10, -4 },
              { -9948, 10, -4 },
              { 11826, 10, -4 },
              { 37878, 10, -4 },
              { -2893, 10, -4 },
              { 25722, 10, -4 },
              { 33828, 10, -4 },
              { 24825, 10, -4 },
              { 10844, 10, -4 },
              { 28065, 10, -4 },
              { 1361, 10, -4 },
              { 4217, 10, -3 },
              { -12075, 10, -4 },
              { 34068, 10, -4 },
              { 19158, 10, -4 },
              { 11039, 10, -4 },
              { -20263, 10, -4 },
              { -16623, 10, -4 },
              { -33, 10, -1 },
              { -29361, 10, -4 },
              { -3755, 10, -3 },
              { -12487, 10, -4 },
              { -6772, 10, -4 },
              { -21175, 10, -4 },
              { -26682, 10, -4 },
              { -19518, 10, -4 },
              { -2973, 10, -3 },
              { -1093, 10, -3 },
              { 27531, 10, -4 },
              { 35254, 10, -4 },
              { 43666, 10, -4 },
              { 25924, 10, -4 },
              { 27089, 10, -4 },
              { 3285, 10, -4 },
              { 7981, 10, -4 },
              { 42385, 10, -4 },
              { 41438, 10, -4 },
              { 52724, 10, -4 },
              { 38098, 10, -4 },
              { 35238, 10, -4 },
              { 14934, 10, -4 },
              { 17981, 10, -4 },
              { 14949, 10, -4 },
              { 12144, 10, -4 },
              { -10331, 10, -4 },
              { -39833, 10, -4 },
              { -32909, 10, -4 },
              { -47494, 10, -4 },
              { 1096, 10, -4 },
              { -23146, 10, -4 },
              { -30416, 10, -4 },
              { -34273, 10, -4 },
              { -22371, 10, -4 },
              { -39979, 10, -4 },
              { -8493, 10, -4 },
              { -1588, 10, -4 },
              { -14628, 10, -4 }
            },
            z {
              { 12436, 10, -4 },
              { -17388, 10, -4 },
              { 10753, 10, -4 },
              { -24052, 10, -4 },
              { -2961, 10, -4 },
              { -3744, 10, -4 },
              { -2929, 10, -4 },
              { -5175, 10, -4 },
              { 753, 10, -4 },
              { 1188, 10, -3 },
              { 61, 10, -2 },
              { 2204, 10, -4 },
              { -9803, 10, -4 },
              { 1539, 10, -4 },
              { -7644, 10, -4 },
              { -4068, 10, -4 },
              { -636, 10, -4 },
              { -6335, 10, -4 },
              { 2543, 10, -4 },
              { -15956, 10, -4 },
              { 4419, 10, -4 },
              { -1408, 10, -3 },
              { -3893, 10, -4 },
              { -12429, 10, -4 },
              { 10045, 10, -4 },
              { 24044, 10, -4 },
              { -7774, 10, -4 },
              { 14063, 10, -4 },
              { 4821, 10, -4 },
              { 33266, 10, -4 },
              { -159, 10, -2 },
              { -6796, 10, -4 },
              { 4481, 10, -4 },
              { 2087, 10, -3 },
              { 14597, 10, -4 },
              { 13806, 10, -4 },
              { 182, 10, -4 },
              { -12223, 10, -4 },
              { 12469, 10, -4 },
              { -1118, 10, -4 },
              { -94, 10, -4 },
              { -1497, 10, -3 },
              { -4724, 10, -4 },
              { 10256, 10, -4 },
              { -267, 10, -3 },
              { -17242, 10, -4 },
              { -2393, 10, -3 },
              { 12012, 10, -4 },
              { -20562, 10, -4 },
              { -2483, 10, -4 },
              { 16834, 10, -4 },
              { 27757, 10, -4 },
              { 24271, 10, -4 },
              { -1484, 10, -3 },
              { 24182, 10, -4 },
              { 8339, 10, -4 },
              { 29993, 10, -4 },
              { 33081, 10, -4 },
              { 4355, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "039CA84700000001"
              },
              {
                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 { 731865, 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 { 40598, 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 {
                  "10366900 7 18116154561722523702",
                  "10816530 90 18191839372080995983",
                  "1100329 8 18410848842295942661",
                  "12156800 1 14748213822845461756",
                  "12539773 59 17680704813596503331",
                  "12633257 1 18337668590782228174",
                  "12788726 201 18410578404931872479",
                  "13122387 1 18193841436082514220",
                  "14251757 17 17826493755197428911",
                  "15403338 16 16160180202415552633",
                  "16728300 4 17031343064748672571",
                  "19591789 44 18266744580411367233",
                  "19930381 70 17906449179522097575",
                  "20764821 26 17759524765265150978",
                  "22113638 7 18193555558616703676",
                  "23558518 356 18262801885895245737",
                  "23559900 14 18192695963629739900",
                  "238 59 17906173202519912978",
                  "3027735 51 17980770646632320769",
                  "3298306 158 17683242465301842061",
                  "3493558 16 12312158821087314237",
                  "35225 105 17974316255678912790",
                  "5309563 4 17836084842091655831",
                  "57527295 17 17838035363461871447",
                  "57527585 103 17386301994115503514"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 57897, 10, -2 },
                  { 77, 10, -1 },
                  { 61, 10, -1 },
                  { 201, 10, -2 },
                  { 356, 10, -2 },
                  { 32, 10, -1 },
                  { 11, 10, -1 },
                  { -362, 10, -2 },
                  { -137, 10, -2 },
                  { -149, 10, -2 },
                  { 15, 10, -2 },
                  { 3, 10, -2 },
                  { -139, 10, -2 },
                  { -137, 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 { 121396, 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 { 3251, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              240,
              105,
              254,
              270,
              35,
              58,
              97,
              228,
              236,
              206,
              135,
              59,
              109,
              98,
              160,
              80,
              65,
              210,
              43,
              271,
              95,
              214,
              192,
              29,
              219,
              137,
              231,
              55,
              229,
              262,
              185,
              258,
              83,
              276,
              79,
              15,
              187,
              234,
              194,
              198,
              173,
              38,
              209,
              204,
              178,
              250,
              241,
              100,
              151,
              30,
              196,
              32,
              243,
              114,
              21,
              50,
              143,
              266,
              247,
              199,
              45,
              39,
              238,
              180,
              108,
              255,
              142,
              207,
              139,
              237,
              177,
              54,
              93,
              260,
              215,
              179,
              235,
              169,
              148,
              232,
              129,
              279,
              87,
              57,
              107,
              222,
              111,
              104,
              233,
              71,
              110,
              23,
              269,
              261,
              268,
              162,
              72,
              217,
              277,
              10,
              213,
              170,
              166,
              96,
              212,
              163,
              88,
              265,
              102,
              3,
              193,
              117,
              67,
              224,
              19,
              195,
              74,
              155,
              152,
              7,
              253,
              220,
              53,
              52,
              147,
              91,
              75,
              116,
              103,
              244,
              101,
              20,
              164,
              112,
              85,
              134,
              201,
              140,
              176,
              28,
              248,
              158,
              190,
              27,
              64,
              203,
              156,
              118,
              121,
              257,
              144,
              172,
              175,
              223,
              208,
              22,
              171,
              274,
              86,
              133,
              127,
              61,
              124,
              246,
              138,
              227,
              12,
              47,
              197,
              76,
              146,
              33,
              267,
              26,
              272,
              225,
              165,
              132,
              122,
              34,
              78,
              82,
              226,
              259,
              264,
              123,
              81,
              40,
              174,
              275,
              168,
              145,
              66,
              218,
              183,
              256,
              182,
              106,
              46,
              115,
              251,
              24,
              42,
              77,
              186,
              159,
              200,
              13,
              119,
              153,
              62,
              17,
              49,
              92,
              14,
              125,
              51,
              189,
              141,
              230,
              8,
              136,
              73,
              154,
              239,
              221,
              56,
              18,
              63,
              216,
              242,
              99,
              188,
              44,
              36,
              113,
              211,
              202,
              131,
              252,
              181,
              167,
              16,
              126,
              89,
              249,
              245,
              120,
              161,
              25,
              37,
              90,
              11,
              184,
              191,
              68,
              128,
              278,
              48,
              41,
              31,
              149,
              263,
              60,
              150,
              157,
              205,
              94,
              69,
              9,
              273,
              2,
              84,
              6,
              130,
              70,
              5,
              4
            }
          }
        }
      }
    },
    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 {
          "34",
          "1 -0.57",
          "11 0.3",
          "12 0.57",
          "13 0.54",
          "14 0.3",
          "15 0.09",
          "18 0.3",
          "19 0.08",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.62",
          "25 -0.04",
          "26 0.28",
          "27 -0.14",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "38 0.37",
          "4 -0.57",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.66",
          "50 0.15",
          "51 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "6 -0.73",
          "7 -0.47",
          "8 0.36"
        }
      },
      {
        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 { 12, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "5 5 8 9 10 11 rings",
          "6 15 19 20 21 22 23 rings",
          "6 7 24 25 27 28 29 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}