PC-Compounds ::= {
  {
    id {
      id cid 67595521
    },
    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,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71
      },
      element {
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        33,
        33,
        33,
        34,
        34,
        35,
        35,
        35,
        36,
        36,
        36
      },
      aid2 {
        18,
        61,
        18,
        27,
        33,
        10,
        11,
        12,
        15,
        30,
        31,
        34,
        35,
        36,
        8,
        9,
        10,
        13,
        14,
        37,
        11,
        16,
        18,
        17,
        15,
        38,
        39,
        20,
        21,
        23,
        24,
        40,
        41,
        19,
        42,
        22,
        43,
        22,
        44,
        25,
        45,
        26,
        46,
        47,
        28,
        48,
        29,
        49,
        27,
        50,
        27,
        51,
        32,
        52,
        32,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        34,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 7,
        top 13,
        bottom 14,
        below 37,
        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,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71
        },
        conformers {
          {
            x {
              { 6772, 10, -3 },
              { 73644, 10, -4 },
              { 27144, 10, -4 },
              { 50751, 10, -4 },
              { 50286, 10, -4 },
              { 26678, 10, -4 },
              { 50751, 10, -4 },
              { 53857, 10, -4 },
              { 41288, 10, -4 },
              { 56587, 10, -4 },
              { 41288, 10, -4 },
              { 53857, 10, -4 },
              { 47179, 10, -4 },
              { 62347, 10, -4 },
              { 47179, 10, -4 },
              { 32628, 10, -4 },
              { 32628, 10, -4 },
              { 65984, 10, -4 },
              { 23968, 10, -4 },
              { 37394, 10, -4 },
              { 50286, 10, -4 },
              { 23968, 10, -4 },
              { 71168, 10, -4 },
              { 62015, 10, -4 },
              { 30715, 10, -4 },
              { 43607, 10, -4 },
              { 33822, 10, -4 },
              { 79658, 10, -4 },
              { 70505, 10, -4 },
              { 43607, 10, -4 },
              { 60071, 10, -4 },
              { 79326, 10, -4 },
              { 3025, 10, -3 },
              { 23572, 10, -4 },
              { 2, 10, 0 },
              { 36464, 10, -4 },
              { 58736, 10, -4 },
              { 57683, 10, -4 },
              { 59327, 10, -4 },
              { 43353, 10, -4 },
              { 4171, 10, -3 },
              { 32628, 10, -4 },
              { 32628, 10, -4 },
              { 18599, 10, -4 },
              { 35468, 10, -4 },
              { 56352, 10, -4 },
              { 18599, 10, -4 },
              { 71374, 10, -4 },
              { 56546, 10, -4 },
              { 24649, 10, -4 },
              { 45533, 10, -4 },
              { 85127, 10, -4 },
              { 70299, 10, -4 },
              { 38992, 10, -4 },
              { 39466, 10, -4 },
              { 48222, 10, -4 },
              { 58792, 10, -4 },
              { 66137, 10, -4 },
              { 61349, 10, -4 },
              { 8459, 10, -3 },
              { 73546, 10, -4 },
              { 3572, 10, -3 },
              { 34076, 10, -4 },
              { 18103, 10, -4 },
              { 19746, 10, -4 },
              { 24615, 10, -4 },
              { 15859, 10, -4 },
              { 15385, 10, -4 },
              { 37742, 10, -4 },
              { 4253, 10, -3 },
              { 35185, 10, -4 }
            },
            y {
              { -32907, 10, -4 },
              { -16631, 10, -4 },
              { 27686, 10, -4 },
              { -27686, 10, -4 },
              { -54139, 10, -4 },
              { 54139, 10, -4 },
              { -11591, 10, -4 },
              { -2086, 10, -4 },
              { -14639, 10, -4 },
              { -19639, 10, -4 },
              { -24639, 10, -4 },
              { -37191, 10, -4 },
              { 5357, 10, -4 },
              { 3198, 10, -4 },
              { -44634, 10, -4 },
              { -9639, 10, -4 },
              { -29639, 10, -4 },
              { -23059, 10, -4 },
              { -14639, 10, -4 },
              { 3295, 10, -4 },
              { 14862, 10, -4 },
              { -24639, 10, -4 },
              { -1512, 10, -4 },
              { 13193, 10, -4 },
              { 10738, 10, -4 },
              { 22305, 10, -4 },
              { 20243, 10, -4 },
              { 3773, 10, -4 },
              { 18477, 10, -4 },
              { -61582, 10, -4 },
              { -56202, 10, -4 },
              { 13767, 10, -4 },
              { 37191, 10, -4 },
              { 44634, 10, -4 },
              { 61582, 10, -4 },
              { 56202, 10, -4 },
              { -5912, 10, -4 },
              { -4207, 10, -3 },
              { -34271, 10, -4 },
              { -39755, 10, -4 },
              { -47554, 10, -4 },
              { -3439, 10, -4 },
              { -35839, 10, -4 },
              { -11539, 10, -4 },
              { -2599, 10, -4 },
              { 16141, 10, -4 },
              { -27739, 10, -4 },
              { -7708, 10, -4 },
              { 16113, 10, -4 },
              { 9459, 10, -4 },
              { 28198, 10, -4 },
              { 853, 10, -4 },
              { 24674, 10, -4 },
              { -57442, 10, -4 },
              { -66197, 10, -4 },
              { -65723, 10, -4 },
              { -62268, 10, -4 },
              { -5748, 10, -3 },
              { -50135, 10, -4 },
              { 17044, 10, -4 },
              { -35027, 10, -4 },
              { 34271, 10, -4 },
              { 4207, 10, -3 },
              { 47554, 10, -4 },
              { 39755, 10, -4 },
              { 65723, 10, -4 },
              { 66197, 10, -4 },
              { 57442, 10, -4 },
              { 50135, 10, -4 },
              { 5748, 10, -3 },
              { 62268, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                7,
                7,
                8,
                9,
                9,
                11,
                13,
                13,
                14,
                14,
                16,
                17,
                19,
                20,
                21,
                23,
                24,
                25,
                26,
                28,
                29
              },
              aid2 {
                10,
                11,
                9,
                10,
                14,
                11,
                16,
                17,
                20,
                21,
                23,
                24,
                19,
                22,
                22,
                25,
                26,
                28,
                29,
                27,
                27,
                32,
                32
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 672, 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 "2021.05.07"
        },
        value ival 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 11
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371F07B30000000000000000000000000000001600000003060
C000000000005801F400001E00000800000D0CE19E0632CEF30C1600A80324F24C048288202722
2008D821BE6CD80E66F2C4B5BB977928E4C011D8F90798D9F39EA0000000000200004000000000
040000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenyl-methyl]-1-[2
-(dimethylamino)ethyl]indole-2-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]-1-[2-
(dimethylamino)ethyl]-2-indolecarboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]-1-[2-
(dimethylamino)ethyl]indole-2-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]-1-[2-
(dimethylamino)ethyl]indole-2-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenyl-methyl]-1-[2
-(dimethylamino)ethyl]indole-2-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenyl-methyl]-1-[2
-(dimethylamino)ethyl]indole-2-carboxylic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C30H35N3O3/c1-31(2)18-19-33-26-13-9-8-12-25(26)28
(29(33)30(34)35)27(22-10-6-5-7-11-22)23-14-16-24(17-15-23)36-21-20-32(3)4/h5-1
7,27H,18-21H2,1-4H3,(H,34,35)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "YEUGEYCMFFLESY-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 29, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "485.26784199"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C30H35N3O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "485.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CN(C)CCN1C2=CC=CC=C2C(=C1C(=O)O)C(C3=CC=CC=C3)C4=CC=C(C=C4
)OCCN(C)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CN(C)CCN1C2=CC=CC=C2C(=C1C(=O)O)C(C3=CC=CC=C3)C4=CC=C(C=C4
)OCCN(C)C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 579, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "485.26784199"
      }
    },
    count {
      heavy-atom 36,
      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
    }
  }
}