PC-Compounds ::= {
  {
    id {
      id cid 75811001
    },
    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
      },
      element {
        br,
        s,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        7,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        20,
        21
      },
      aid2 {
        20,
        8,
        9,
        11,
        8,
        10,
        18,
        21,
        19,
        8,
        11,
        19,
        22,
        10,
        13,
        14,
        12,
        17,
        18,
        15,
        23,
        16,
        24,
        16,
        25,
        26,
        20,
        27,
        28,
        21,
        29
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 11,
        bottom 19,
        below 22,
        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
        },
        conformers {
          {
            x {
              { -30521, 10, -4 },
              { 17088, 10, -4 },
              { -19912, 10, -4 },
              { 11157, 10, -4 },
              { -33934, 10, -4 },
              { 2101, 10, -4 },
              { -4456, 10, -4 },
              { 7399, 10, -4 },
              { 27418, 10, -4 },
              { 22627, 10, -4 },
              { -15989, 10, -4 },
              { -22463, 10, -4 },
              { 3893, 10, -3 },
              { 29626, 10, -4 },
              { 45669, 10, -4 },
              { 41094, 10, -4 },
              { -23207, 10, -4 },
              { -27931, 10, -4 },
              { -914, 10, -4 },
              { -29309, 10, -4 },
              { -34469, 10, -4 },
              { -8601, 10, -4 },
              { 42559, 10, -4 },
              { 26139, 10, -4 },
              { 54602, 10, -4 },
              { 46465, 10, -4 },
              { -19244, 10, -4 },
              { -27648, 10, -4 },
              { -39355, 10, -4 }
            },
            y {
              { -28206, 10, -4 },
              { 5594, 10, -4 },
              { 23431, 10, -4 },
              { 4759, 10, -4 },
              { -15802, 10, -4 },
              { 43951, 10, -4 },
              { 1827, 10, -3 },
              { 9648, 10, -4 },
              { -3599, 10, -4 },
              { -2863, 10, -4 },
              { 15298, 10, -4 },
              { 1864, 10, -4 },
              { -10935, 10, -4 },
              { -972, 10, -3 },
              { -17627, 10, -4 },
              { -17041, 10, -4 },
              { -5474, 10, -4 },
              { -3696, 10, -4 },
              { 32756, 10, -4 },
              { -17968, 10, -4 },
              { -22641, 10, -4 },
              { 16883, 10, -4 },
              { -11438, 10, -4 },
              { -933, 10, -3 },
              { -23363, 10, -4 },
              { -22311, 10, -4 },
              { -1593, 10, -4 },
              { 1478, 10, -4 },
              { -32313, 10, -4 }
            },
            z {
              { 23982, 10, -4 },
              { 17537, 10, -4 },
              { -12219, 10, -4 },
              { -755, 10, -3 },
              { -15408, 10, -4 },
              { 4723, 10, -4 },
              { 601, 10, -3 },
              { 4038, 10, -4 },
              { 7236, 10, -4 },
              { -5878, 10, -4 },
              { -3862, 10, -4 },
              { -3539, 10, -4 },
              { 10526, 10, -4 },
              { -16042, 10, -4 },
              { 278, 10, -4 },
              { -1284, 10, -3 },
              { 8249, 10, -4 },
              { -14994, 10, -4 },
              { 529, 10, -3 },
              { 8222, 10, -4 },
              { -3758, 10, -4 },
              { 16079, 10, -4 },
              { 20746, 10, -4 },
              { -26323, 10, -4 },
              { 2609, 10, -4 },
              { -20678, 10, -4 },
              { 17578, 10, -4 },
              { -24534, 10, -4 },
              { -4455, 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 "0484C8B900000001"
              },
              {
                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 { 473063, 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 { 40669, 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 {
                  "10764073 3 16547263309734488971",
                  "107951 10 17617680764321902367",
                  "11488393 25 17974574898836695296",
                  "11552529 35 15266478743134976014",
                  "11582403 64 15605860500139039873",
                  "12363563 72 18413103987229917983",
                  "12553582 1 18411146835031259843",
                  "12596599 1 17346045566313909559",
                  "12633257 1 16343157873535410467",
                  "12707595 3 18336829813407393243",
                  "12714826 92 18335427837381776271",
                  "12788726 201 18193269694056705705",
                  "12841375 5 17977964697216072329",
                  "13681431 1 18267864058872811888",
                  "14863182 85 16820260450483544307",
                  "16752209 62 18042108891515586835",
                  "1813 80 18272383000096392199",
                  "18186145 218 11097850753446488642",
                  "20600515 1 17970040366649247456",
                  "20645477 70 17907281501809123351",
                  "20693207 138 17751070526107810331",
                  "21452121 199 18411696621321343036",
                  "21591331 117 17533811379197873411",
                  "21731516 1 18339088188921178871",
                  "23557571 272 18339350882322876608",
                  "23559900 14 18126836111349612426",
                  "25 1 12468629478942801148",
                  "4921388 177 18191318082597915782",
                  "633830 44 12396567512523099586",
                  "81228 2 18198902513574778049"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 42115, 10, -2 },
                  { 767, 10, -2 },
                  { 381, 10, -2 },
                  { 184, 10, -2 },
                  { 375, 10, -2 },
                  { 373, 10, -2 },
                  { 23, 10, -2 },
                  { -818, 10, -2 },
                  { -98, 10, -2 },
                  { -162, 10, -2 },
                  { 121, 10, -2 },
                  { -64, 10, -2 },
                  { -96, 10, -2 },
                  { 159, 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 { 895444, 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 { 2387, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              237,
              48,
              154,
              321,
              283,
              333,
              184,
              102,
              41,
              113,
              240,
              324,
              168,
              311,
              64,
              316,
              290,
              310,
              309,
              61,
              175,
              164,
              140,
              93,
              320,
              254,
              239,
              296,
              236,
              152,
              318,
              174,
              269,
              101,
              298,
              252,
              172,
              267,
              203,
              295,
              301,
              45,
              243,
              268,
              292,
              300,
              263,
              201,
              219,
              161,
              211,
              286,
              70,
              262,
              130,
              54,
              319,
              196,
              43,
              234,
              78,
              247,
              329,
              94,
              261,
              255,
              112,
              135,
              302,
              30,
              312,
              109,
              141,
              165,
              117,
              278,
              14,
              287,
              281,
              256,
              149,
              233,
              266,
              285,
              307,
              33,
              85,
              331,
              56,
              13,
              107,
              79,
              195,
              220,
              273,
              59,
              99,
              299,
              276,
              119,
              173,
              282,
              29,
              186,
              159,
              35,
              294,
              306,
              146,
              293,
              313,
              176,
              251,
              150,
              90,
              50,
              169,
              49,
              181,
              51,
              71,
              246,
              334,
              322,
              274,
              270,
              105,
              279,
              138,
              155,
              69,
              275,
              222,
              304,
              177,
              280,
              96,
              259,
              36,
              158,
              32,
              106,
              272,
              323,
              22,
              179,
              38,
              52,
              271,
              229,
              114,
              191,
              209,
              190,
              178,
              86,
              231,
              122,
              157,
              326,
              98,
              249,
              2,
              136,
              226,
              212,
              39,
              303,
              193,
              325,
              84,
              123,
              180,
              15,
              31,
              65,
              315,
              144,
              111,
              213,
              16,
              25,
              277,
              308,
              170,
              250,
              284,
              228,
              82,
              26,
              10,
              91,
              4,
              116,
              289,
              3,
              244,
              317,
              120,
              9,
              242,
              206,
              148,
              183,
              305,
              58,
              121,
              72,
              248,
              80,
              12,
              74,
              330,
              47,
              11,
              188,
              227,
              53,
              314,
              133,
              332,
              55,
              194,
              197,
              73,
              46,
              28,
              210,
              87,
              204,
              297,
              199,
              288,
              264,
              171,
              291,
              137,
              125,
              223,
              200,
              207,
              110,
              103,
              57,
              225,
              34,
              97,
              218,
              185,
              66,
              134,
              68,
              24,
              224,
              127,
              21,
              67,
              27,
              327,
              81,
              115,
              202,
              44,
              89,
              37,
              63,
              124,
              253,
              235,
              42,
              162,
              245,
              142,
              230,
              88,
              205,
              76,
              77,
              192,
              265,
              147,
              40,
              189,
              160,
              6,
              151,
              7,
              198,
              167,
              132,
              92,
              156,
              126,
              23,
              139,
              145,
              60,
              187,
              143,
              131,
              128,
              118,
              5,
              8,
              328,
              62,
              238,
              214,
              153,
              241,
              104,
              182,
              163,
              75,
              129,
              95,
              18,
              83,
              232,
              166,
              17,
              221,
              108,
              19,
              20,
              217,
              215,
              100,
              260,
              208,
              216,
              257,
              258
            }
          }
        }
      }
    },
    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 {
          "28",
          "1 -0.11",
          "10 0.23",
          "11 0.42",
          "12 0.09",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.16",
          "19 0.36",
          "2 -0.08",
          "20 0.11",
          "21 0.16",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "4 -0.57",
          "5 -0.62",
          "6 -0.56",
          "7 0.44",
          "8 0.2",
          "9 0.04"
        }
      },
      {
        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 { 3, 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 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "5 2 4 8 9 10 rings",
          "6 5 12 17 18 20 21 rings",
          "6 9 10 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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 3
    }
  }
}