PC-Compounds ::= {
  {
    id {
      id cid 2836187
    },
    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
      },
      element {
        br,
        br,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        19,
        20,
        11,
        39,
        6,
        7,
        8,
        12,
        21,
        38,
        11,
        27,
        28,
        9,
        13,
        10,
        14,
        10,
        15,
        16,
        12,
        29,
        30,
        31,
        17,
        32,
        18,
        33,
        19,
        34,
        20,
        35,
        19,
        36,
        20,
        37,
        22,
        23,
        24,
        40,
        25,
        41,
        26,
        42,
        26,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 3,
        top 6,
        bottom 12,
        below 29,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        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
        },
        conformers {
          {
            x {
              { 77435, 10, -4 },
              { 2, 10, 0 },
              { 66038, 10, -4 },
              { 48717, 10, -4 },
              { 66038, 10, -4 },
              { 48717, 10, -4 },
              { 56808, 10, -4 },
              { 40627, 10, -4 },
              { 53717, 10, -4 },
              { 43717, 10, -4 },
              { 57378, 10, -4 },
              { 57378, 10, -4 },
              { 66962, 10, -4 },
              { 30473, 10, -4 },
              { 60567, 10, -4 },
              { 36868, 10, -4 },
              { 73991, 10, -4 },
              { 23444, 10, -4 },
              { 70772, 10, -4 },
              { 26663, 10, -4 },
              { 66038, 10, -4 },
              { 74698, 10, -4 },
              { 57378, 10, -4 },
              { 74698, 10, -4 },
              { 57378, 10, -4 },
              { 66038, 10, -4 },
              { 46597, 10, -4 },
              { 42612, 10, -4 },
              { 57378, 10, -4 },
              { 55257, 10, -4 },
              { 51272, 10, -4 },
              { 68809, 10, -4 },
              { 28626, 10, -4 },
              { 58583, 10, -4 },
              { 38852, 10, -4 },
              { 8005, 10, -3 },
              { 17384, 10, -4 },
              { 71407, 10, -4 },
              { 71407, 10, -4 },
              { 80068, 10, -4 },
              { 52008, 10, -4 },
              { 80068, 10, -4 },
              { 52008, 10, -4 },
              { 66038, 10, -4 }
            },
            y {
              { -44303, 10, -4 },
              { -44303, 10, -4 },
              { -5697, 10, -4 },
              { -15697, 10, -4 },
              { 14303, 10, -4 },
              { -5697, 10, -4 },
              { -21575, 10, -4 },
              { -21575, 10, -4 },
              { -31086, 10, -4 },
              { -31086, 10, -4 },
              { -697, 10, -4 },
              { 9303, 10, -4 },
              { -19252, 10, -4 },
              { -19252, 10, -4 },
              { -38933, 10, -4 },
              { -38933, 10, -4 },
              { -26939, 10, -4 },
              { -26939, 10, -4 },
              { -36846, 10, -4 },
              { -36846, 10, -4 },
              { 24303, 10, -4 },
              { 29303, 10, -4 },
              { 29303, 10, -4 },
              { 39303, 10, -4 },
              { 39303, 10, -4 },
              { 44303, 10, -4 },
              { 129, 10, -4 },
              { -6774, 10, -4 },
              { -6897, 10, -4 },
              { 15129, 10, -4 },
              { 8226, 10, -4 },
              { -13334, 10, -4 },
              { -13334, 10, -4 },
              { -44807, 10, -4 },
              { -44807, 10, -4 },
              { -25627, 10, -4 },
              { -25627, 10, -4 },
              { 11203, 10, -4 },
              { -2597, 10, -4 },
              { 26203, 10, -4 },
              { 26203, 10, -4 },
              { 42403, 10, -4 },
              { 42403, 10, -4 },
              { 50503, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                7,
                7,
                8,
                8,
                9,
                9,
                10,
                11,
                13,
                14,
                15,
                16,
                17,
                18,
                21,
                21,
                22,
                23,
                24,
                25
              },
              aid2 {
                7,
                8,
                9,
                13,
                10,
                14,
                10,
                15,
                16,
                3,
                17,
                18,
                19,
                20,
                19,
                20,
                22,
                23,
                24,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 433, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 5
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value binary '00000371E07B20000018000000000000000000000001600000003060
C000000000005801FC00001E0050080001AC1CE19E0630C0F3CC1200A003246244008280202102
2408D8A03864B80A30E2C0D191842008609000D8CA171080C00E80002010000200000000402000
040000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-anilino-3-(3,6-dibromocarbazol-9-yl)propan-2-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-anilino-3-(3,6-dibromo-9-carbazolyl)-2-propanol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-anilino-3-(3,6-dibromocarbazol-9-yl)propan-2-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-anilino-3-(3,6-dibromocarbazol-9-yl)propan-2-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-[3,6-bis(bromanyl)carbazol-9-yl]-3-phenylazanyl-propan-2
-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-anilino-3-(3,6-dibromocarbazol-9-yl)propan-2-ol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C21H18Br2N2O/c22-14-6-8-20-18(10-14)19-11-15(23)7
-9-21(19)25(20)13-17(26)12-24-16-4-2-1-3-5-16/h1-11,17,24,26H,12-13H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FZHHRERIIVOATI-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 57, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "473.97654"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C21H18Br2N2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "474.2"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)NCC(CN2C3=C(C=C(C=C3)Br)C4=C2C=CC(=C4)Br)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)NCC(CN2C3=C(C=C(C=C3)Br)C4=C2C=CC(=C4)Br)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 372, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "471.97859"
      }
    },
    count {
      heavy-atom 26,
      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 -1
    }
  }
}