PC-Compounds ::= {
  {
    id {
      id cid 44135672
    },
    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
      },
      element {
        p,
        p,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        30,
        31,
        32,
        32,
        33,
        33
      },
      aid2 {
        4,
        9,
        12,
        14,
        7,
        8,
        13,
        15,
        20,
        23,
        19,
        24,
        29,
        26,
        31,
        22,
        27,
        32,
        28,
        61,
        33,
        62,
        63,
        64,
        23,
        55,
        56,
        29,
        57,
        58,
        31,
        59,
        60,
        20,
        21,
        34,
        27,
        35,
        23,
        36,
        37,
        24,
        25,
        38,
        39,
        33,
        40,
        29,
        41,
        42,
        28,
        32,
        43,
        45,
        46,
        30,
        44,
        47,
        31,
        48,
        49,
        50,
        51,
        52,
        53,
        54
      },
      order {
        single,
        single,
        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,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 19,
        above 4,
        top 20,
        bottom 21,
        below 34,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 3,
        top 19,
        bottom 27,
        below 35,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 7,
        top 24,
        bottom 25,
        below 38,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 23,
        above 3,
        top 16,
        bottom 21,
        below 39,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 24,
        above 5,
        top 22,
        bottom 33,
        below 40,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 26,
        above 6,
        top 28,
        bottom 32,
        below 43,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 10,
        top 26,
        bottom 30,
        below 44,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 29,
        above 5,
        top 17,
        bottom 25,
        below 47,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 31,
        above 6,
        top 18,
        bottom 30,
        below 50,
        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
        },
        conformers {
          {
            x {
              { 85795, 10, -4 },
              { 63415, 10, -4 },
              { 92605, 10, -4 },
              { 81728, 10, -4 },
              { 43735, 10, -4 },
              { 83052, 10, -4 },
              { 53904, 10, -4 },
              { 72926, 10, -4 },
              { 89862, 10, -4 },
              { 105265, 10, -4 },
              { 25369, 10, -4 },
              { 7666, 10, -3 },
              { 66505, 10, -4 },
              { 9493, 10, -3 },
              { 60325, 10, -4 },
              { 110206, 10, -4 },
              { 57584, 10, -4 },
              { 87664, 10, -4 },
              { 87605, 10, -4 },
              { 84515, 10, -4 },
              { 97605, 10, -4 },
              { 51825, 10, -4 },
              { 100696, 10, -4 },
              { 4269, 10, -3 },
              { 58517, 10, -4 },
              { 88052, 10, -4 },
              { 75005, 10, -4 },
              { 97833, 10, -4 },
              { 53517, 10, -4 },
              { 98879, 10, -4 },
              { 89743, 10, -4 },
              { 83984, 10, -4 },
              { 3403, 10, -3 },
              { 9042, 10, -3 },
              { 83545, 10, -4 },
              { 96957, 10, -4 },
              { 10367, 10, -3 },
              { 47007, 10, -4 },
              { 10508, 10, -3 },
              { 3749, 10, -3 },
              { 62665, 10, -4 },
              { 63532, 10, -4 },
              { 8186, 10, -3 },
              { 96229, 10, -4 },
              { 68808, 10, -4 },
              { 74142, 10, -4 },
              { 49615, 10, -4 },
              { 100794, 10, -4 },
              { 104943, 10, -4 },
              { 83754, 10, -4 },
              { 79678, 10, -4 },
              { 78844, 10, -4 },
              { 30044, 10, -4 },
              { 38015, 10, -4 },
              { 111495, 10, -4 },
              { 114814, 10, -4 },
              { 5394, 10, -3 },
              { 6375, 10, -3 },
              { 92272, 10, -4 },
              { 81768, 10, -4 },
              { 111161, 10, -4 },
              { 2, 10, 0 },
              { 71644, 10, -4 },
              { 7257, 10, -3 }
            },
            y {
              { -14715, 10, -4 },
              { 27983, 10, -4 },
              { 17899, 10, -4 },
              { -5579, 10, -4 },
              { 54867, 10, -4 },
              { -49736, 10, -4 },
              { 31073, 10, -4 },
              { 24893, 10, -4 },
              { -2385, 10, -3 },
              { -36464, 10, -4 },
              { 44922, 10, -4 },
              { -18782, 10, -4 },
              { 37494, 10, -4 },
              { -10648, 10, -4 },
              { 18472, 10, -4 },
              { 15111, 10, -4 },
              { 66082, 10, -4 },
              { -66949, 10, -4 },
              { 2511, 10, -4 },
              { 12021, 10, -4 },
              { 2511, 10, -4 },
              { 40855, 10, -4 },
              { 12021, 10, -4 },
              { 44922, 10, -4 },
              { 48286, 10, -4 },
              { -41076, 10, -4 },
              { 15111, 10, -4 },
              { -43155, 10, -4 },
              { 56946, 10, -4 },
              { -531, 10, -2 },
              { -57168, 10, -4 },
              { -3194, 10, -3 },
              { 39922, 10, -4 },
              { -3014, 10, -4 },
              { 18145, 10, -4 },
              { -3655, 10, -4 },
              { 1222, 10, -4 },
              { 36953, 10, -4 },
              { 7637, 10, -4 },
              { 48299, 10, -4 },
              { 43679, 10, -4 },
              { 5193, 10, -3 },
              { -40752, 10, -4 },
              { -37166, 10, -4 },
              { 14895, 10, -4 },
              { 8972, 10, -4 },
              { 61765, 10, -4 },
              { -58997, 10, -4 },
              { -51811, 10, -4 },
              { -58772, 10, -4 },
              { -27481, 10, -4 },
              { -35408, 10, -4 },
              { 35173, 10, -4 },
              { 35173, 10, -4 },
              { 21176, 10, -4 },
              { 10963, 10, -4 },
              { 71098, 10, -4 },
              { 6673, 10, -3 },
              { -71098, 10, -4 },
              { -68865, 10, -4 },
              { -3838, 10, -3 },
              { 41822, 10, -4 },
              { -15138, 10, -4 },
              { 38783, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy,
                wavy,
                wavy,
                wavy,
                wavy,
                wavy,
                wavy,
                wavy
              },
              aid1 {
                19,
                20,
                22,
                23,
                24,
                26,
                28,
                29,
                31
              },
              aid2 {
                4,
                27,
                7,
                16,
                33,
                32,
                10,
                17,
                18
              }
            }
          }
        }
      }
    },
    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 { 75, 10, 1 }
      },
      {
        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 16
      },
      {
        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 7
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371E0733C030000000000000000000000000001224480000000
00000000000000000000001E00100820000814E180060000004007100040000000800000000000
000000800000010110020080000A4000071000030000B030000000000000000000000000000000
000000000000000000'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 "[5-amino-2-[[[5-amino-2-(hydroxymethyl)tetrahydrofuran-3-y
l]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]
 (5-amino-3-hydroxy-tetrahydrofuran-2-yl)methyl hydrogen phosphate"
      },
      {
        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 "[5-amino-2-[[[5-amino-2-(hydroxymethyl)-3-oxolanyl]oxy-hyd
roxyphosphoryl]oxymethyl]-3-oxolanyl] (5-amino-3-hydroxy-2-oxolanyl)methyl
 hydrogen phosphate"
      },
      {
        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 "[5-amino-2-[[[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy-hyd
roxyphosphoryl]oxymethyl]oxolan-3-yl] (5-amino-3-hydroxyoxolan-2-yl)methyl
 hydrogen phosphate"
      },
      {
        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 "[5-amino-2-[[[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy-hyd
roxyphosphoryl]oxymethyl]oxolan-3-yl] (5-amino-3-hydroxyoxolan-2-yl)methyl
 hydrogen phosphate"
      },
      {
        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 "[5-azanyl-2-[[[5-azanyl-2-(hydroxymethyl)oxolan-3-yl]oxy-o
xidanyl-phosphoryl]oxymethyl]oxolan-3-yl]
 (5-azanyl-3-oxidanyl-oxolan-2-yl)methyl hydrogen phosphate"
      },
      {
        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 "[5-amino-3-[(5-amino-3-hydroxy-tetrahydrofuran-2-yl)methox
y-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methyl
 (5-amino-2-methylol-tetrahydrofuran-3-yl) hydrogen phosphate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C15H31N3O13P2/c16-13-1-7(20)11(28-13)5-25-32(21,2
2)31-9-3-15(18)29-12(9)6-26-33(23,24)30-8-2-14(17)27-10(8)4-19/h7-15,19-20H,1-
6,16-18H2,(H,21,22)(H,23,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "AWBASQCACWFTGD-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 { -102, 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 "523.13321205"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H31N3O13P2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "523.37"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1C(C(OC1N)COP(=O)(O)OC2CC(OC2COP(=O)(O)OC3CC(OC3CO)N)N)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1C(C(OC1N)COP(=O)(O)OC2CC(OC2COP(=O)(O)OC3CC(OC3CO)N)N)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 { 258, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "523.13321205"
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 9,
      atom-chiral-def 0,
      atom-chiral-undef 9,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}