PC-Compounds ::= {
  {
    id {
      id cid 58448973
    },
    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,
        n,
        n,
        n,
        n,
        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,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        13,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        26,
        27,
        28,
        29,
        29,
        29
      },
      aid2 {
        14,
        22,
        10,
        15,
        14,
        15,
        19,
        12,
        21,
        15,
        43,
        44,
        24,
        25,
        26,
        23,
        28,
        25,
        27,
        11,
        12,
        13,
        14,
        30,
        31,
        16,
        32,
        33,
        34,
        17,
        35,
        18,
        20,
        22,
        36,
        37,
        38,
        39,
        40,
        21,
        41,
        42,
        23,
        24,
        45,
        28,
        27,
        46,
        29,
        47,
        48,
        49,
        50
      },
      order {
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 3,
        top 11,
        bottom 12,
        below 13,
        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
        },
        conformers {
          {
            x {
              { -53544, 10, -4 },
              { 8769, 10, -4 },
              { -36722, 10, -4 },
              { -41032, 10, -4 },
              { -34938, 10, -4 },
              { -30461, 10, -4 },
              { 4875, 10, -3 },
              { 33849, 10, -4 },
              { 67458, 10, -4 },
              { -41778, 10, -4 },
              { -53672, 10, -4 },
              { -30861, 10, -4 },
              { -46905, 10, -4 },
              { -49345, 10, -4 },
              { -36099, 10, -4 },
              { -17672, 10, -4 },
              { -8048, 10, -4 },
              { 629, 10, -3 },
              { -37643, 10, -4 },
              { -11854, 10, -4 },
              { -25302, 10, -4 },
              { 13952, 10, -4 },
              { 28376, 10, -4 },
              { 3523, 10, -3 },
              { 54652, 10, -4 },
              { 58509, 10, -4 },
              { 69937, 10, -4 },
              { 46613, 10, -4 },
              { 83491, 10, -4 },
              { -61687, 10, -4 },
              { -57981, 10, -4 },
              { -51198, 10, -4 },
              { -38826, 10, -4 },
              { -54628, 10, -4 },
              { -14782, 10, -4 },
              { 6981, 10, -4 },
              { 11189, 10, -4 },
              { -43144, 10, -4 },
              { -40272, 10, -4 },
              { -26909, 10, -4 },
              { -4613, 10, -4 },
              { -28788, 10, -4 },
              { -26809, 10, -4 },
              { -29936, 10, -4 },
              { 31045, 10, -4 },
              { 56591, 10, -4 },
              { 51345, 10, -4 },
              { 86859, 10, -4 },
              { 90542, 10, -4 },
              { 83843, 10, -4 }
            },
            y {
              { 10499, 10, -4 },
              { 2477, 10, -4 },
              { 7848, 10, -4 },
              { 20259, 10, -4 },
              { -19063, 10, -4 },
              { 30053, 10, -4 },
              { 6308, 10, -4 },
              { -1415, 10, -3 },
              { -53, 10, -3 },
              { -4209, 10, -4 },
              { 19, 10, -4 },
              { -11763, 10, -4 },
              { -13484, 10, -4 },
              { 1054, 10, -3 },
              { 19046, 10, -4 },
              { -10777, 10, -4 },
              { -17735, 10, -4 },
              { -1703, 10, -3 },
              { 31963, 10, -4 },
              { -25357, 10, -4 },
              { -25689, 10, -4 },
              { -5689, 10, -4 },
              { -4719, 10, -4 },
              { 5319, 10, -4 },
              { -2754, 10, -4 },
              { 14972, 10, -4 },
              { 10555, 10, -4 },
              { -13144, 10, -4 },
              { 16233, 10, -4 },
              { 4414, 10, -4 },
              { -8467, 10, -4 },
              { -22702, 10, -4 },
              { -16339, 10, -4 },
              { -8548, 10, -4 },
              { -4894, 10, -4 },
              { -1581, 10, -3 },
              { -26524, 10, -4 },
              { 40575, 10, -4 },
              { 3056, 10, -3 },
              { 33947, 10, -4 },
              { -30893, 10, -4 },
              { -31478, 10, -4 },
              { 29446, 10, -4 },
              { 39112, 10, -4 },
              { 12709, 10, -4 },
              { 23195, 10, -4 },
              { -20423, 10, -4 },
              { 19401, 10, -4 },
              { 8776, 10, -4 },
              { 24928, 10, -4 }
            },
            z {
              { -20322, 10, -4 },
              { -11165, 10, -4 },
              { 16696, 10, -4 },
              { -3042, 10, -4 },
              { -8508, 10, -4 },
              { 16142, 10, -4 },
              { -3622, 10, -4 },
              { 8045, 10, -4 },
              { 6484, 10, -4 },
              { 9874, 10, -4 },
              { 1132, 10, -4 },
              { 2114, 10, -4 },
              { 2107, 10, -3 },
              { -8768, 10, -4 },
              { 10111, 10, -4 },
              { 6247, 10, -4 },
              { -986, 10, -4 },
              { 3025, 10, -4 },
              { -111, 10, -2 },
              { -11976, 10, -4 },
              { -15294, 10, -4 },
              { -3601, 10, -4 },
              { -566, 10, -4 },
              { -6411, 10, -4 },
              { 482, 10, -3 },
              { -7657, 10, -4 },
              { -1301, 10, -4 },
              { 10621, 10, -4 },
              { -2061, 10, -4 },
              { 7215, 10, -4 },
              { -4307, 10, -4 },
              { 16975, 10, -4 },
              { 27916, 10, -4 },
              { 27087, 10, -4 },
              { 14891, 10, -4 },
              { 13908, 10, -4 },
              { 519, 10, -4 },
              { -7182, 10, -4 },
              { -21615, 10, -4 },
              { -10334, 10, -4 },
              { -17855, 10, -4 },
              { -23782, 10, -4 },
              { 25587, 10, -4 },
              { 11635, 10, -4 },
              { -13131, 10, -4 },
              { -14415, 10, -4 },
              { 174, 10, -2 },
              { 7858, 10, -4 },
              { -5863, 10, -4 },
              { -8701, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "037BDC4D00000001"
              },
              {
                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 { 780555, 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 { 50867, 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 18260552242228703970",
                  "10076449 9 18201717406088369071",
                  "100830 39 18411419501636831176",
                  "10165383 225 17561096804287465579",
                  "10369192 42 17274835653207418203",
                  "105312 117 17561368374251699695",
                  "10554248 39 15841284714076300220",
                  "10577160 183 16630522896304354598",
                  "12107183 9 18051410670004008730",
                  "12236239 1 18410009975122375266",
                  "12422481 6 17968375624682710494",
                  "12596602 18 17822012025216300714",
                  "12760667 363 10737286861688624363",
                  "12988421 55 18129958814140106923",
                  "13167372 99 18333728018950420450",
                  "13583140 156 18186241732033688723",
                  "13690498 29 17558542754149668662",
                  "13911987 19 18060415786235903715",
                  "14294032 229 18060420201837057691",
                  "15021287 119 17676490570849434436",
                  "15064981 113 17631443480437340206",
                  "15183329 4 17917715704011289642",
                  "15513586 35 17975715087862497649",
                  "15604295 49 17844803893104124560",
                  "15799311 1 11242248494609758024",
                  "15876981 60 18268146646588476847",
                  "16114785 44 16227148346513651447",
                  "16993438 75 17387676224573404012",
                  "17913733 40 15864061071132135690",
                  "19309040 13 17556012486348238597",
                  "20281389 69 18410012156817471002",
                  "20511986 3 18334283267547581760",
                  "21403212 168 11674872248955125205",
                  "21756936 100 18261110819874159354",
                  "22122407 14 18187937239288686648",
                  "22956985 138 16961564149174229675",
                  "2303208 19 15140671467881877378",
                  "23559900 14 16773801433056196194",
                  "2838139 119 17704353260416597712",
                  "312425 54 15864067654836952346",
                  "4015057 19 13326564216084095338",
                  "445580 37 18343031008202770996",
                  "4616759 239 17969498389553487144",
                  "4938544 92 17095519583014280823",
                  "5104073 3 17749107755812017122",
                  "5372103 7 17606097508989142381",
                  "6009941 240 16950279594153157197",
                  "6299153 45 18263074428057178474",
                  "6327066 14 18339357449449165693",
                  "6328613 192 18410575111256114328",
                  "7226269 152 18343586256794222176",
                  "9981440 41 18266459815948728707"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 5502, 10, -1 },
                  { 1891, 10, -2 },
                  { 294, 10, -2 },
                  { 151, 10, -2 },
                  { 337, 10, -1 },
                  { 111, 10, -2 },
                  { 13, 10, -2 },
                  { 993, 10, -2 },
                  { 82, 10, -2 },
                  { -353, 10, -2 },
                  { -51, 10, -2 },
                  { -229, 10, -2 },
                  { -1, 10, -2 },
                  { -65, 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 { 1205692, 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 { 295, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              5,
              193,
              46,
              257,
              190,
              247,
              244,
              268,
              125,
              90,
              67,
              147,
              208,
              232,
              31,
              82,
              185,
              22,
              269,
              209,
              68,
              213,
              93,
              176,
              250,
              218,
              255,
              109,
              260,
              238,
              157,
              100,
              192,
              265,
              65,
              229,
              221,
              256,
              245,
              7,
              262,
              116,
              152,
              171,
              134,
              249,
              239,
              43,
              131,
              104,
              259,
              51,
              214,
              105,
              106,
              10,
              266,
              34,
              77,
              168,
              173,
              215,
              117,
              102,
              6,
              13,
              165,
              118,
              141,
              231,
              48,
              270,
              196,
              140,
              258,
              161,
              222,
              80,
              81,
              99,
              252,
              170,
              201,
              186,
              160,
              55,
              243,
              128,
              119,
              89,
              24,
              3,
              60,
              62,
              271,
              30,
              267,
              203,
              166,
              112,
              94,
              133,
              223,
              127,
              210,
              33,
              74,
              87,
              216,
              56,
              264,
              211,
              95,
              143,
              122,
              39,
              183,
              25,
              181,
              120,
              242,
              4,
              124,
              199,
              64,
              162,
              8,
              227,
              233,
              188,
              187,
              230,
              26,
              178,
              158,
              85,
              53,
              164,
              202,
              75,
              194,
              40,
              197,
              97,
              155,
              129,
              179,
              108,
              92,
              145,
              167,
              114,
              2,
              84,
              135,
              69,
              246,
              38,
              219,
              195,
              103,
              59,
              88,
              237,
              234,
              154,
              52,
              261,
              36,
              121,
              136,
              42,
              113,
              61,
              54,
              156,
              130,
              228,
              205,
              18,
              98,
              37,
              191,
              263,
              159,
              204,
              253,
              79,
              251,
              41,
              76,
              50,
              149,
              150,
              66,
              241,
              236,
              200,
              144,
              35,
              86,
              78,
              207,
              83,
              248,
              47,
              184,
              45,
              29,
              71,
              226,
              126,
              225,
              70,
              172,
              17,
              123,
              12,
              20,
              115,
              217,
              148,
              96,
              11,
              49,
              111,
              63,
              73,
              151,
              175,
              138,
              107,
              27,
              101,
              212,
              254,
              57,
              224,
              180,
              240,
              28,
              153,
              91,
              58,
              44,
              177,
              182,
              110,
              9,
              137,
              220,
              235,
              169,
              32,
              189,
              14,
              198,
              19,
              72,
              21,
              174,
              16,
              132,
              146,
              142,
              15,
              206,
              139,
              163,
              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 {
          "36",
          "1 -0.57",
          "10 0.39",
          "11 0.06",
          "12 0.17",
          "14 0.57",
          "15 0.56",
          "16 -0.15",
          "17 -0.14",
          "18 0.2",
          "19 0.3",
          "2 -0.57",
          "20 -0.15",
          "21 0.16",
          "22 0.49",
          "23 0.19",
          "24 -0.18",
          "25 0.1",
          "26 -0.3",
          "27 0.05",
          "28 0.47",
          "29 0.18",
          "3 -0.7",
          "35 0.15",
          "4 -0.42",
          "41 0.15",
          "42 0.15",
          "43 0.4",
          "44 0.4",
          "45 0.15",
          "46 0.15",
          "47 0.06",
          "5 -0.62",
          "6 -0.85",
          "7 0.33",
          "8 -0.62",
          "9 -0.57"
        }
      },
      {
        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 { 46, 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 1 acceptor",
          "1 2 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 8 acceptor",
          "3 7 9 25 cation",
          "5 7 9 25 26 27 rings",
          "6 3 4 10 11 14 15 rings",
          "6 5 12 16 17 20 21 rings",
          "6 7 8 23 24 25 28 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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 12
    }
  }
}