PC-Compounds ::= {
  {
    id {
      id cid 125132
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19
      },
      aid2 {
        14,
        40,
        15,
        41,
        16,
        42,
        17,
        43,
        18,
        44,
        19,
        45,
        9,
        12,
        26,
        10,
        13,
        27,
        14,
        15,
        16,
        17,
        18,
        19,
        12,
        13,
        20,
        21,
        22,
        23,
        24,
        25,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39
      },
      order {
        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
      }
    },
    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
        },
        conformers {
          {
            x {
              { 94651, 10, -4 },
              { 111972, 10, -4 },
              { 94651, 10, -4 },
              { 25369, 10, -4 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 85991, 10, -4 },
              { 5135, 10, -3 },
              { 94651, 10, -4 },
              { 4269, 10, -3 },
              { 68671, 10, -4 },
              { 77331, 10, -4 },
              { 6001, 10, -3 },
              { 99651, 10, -4 },
              { 103312, 10, -4 },
              { 89651, 10, -4 },
              { 3403, 10, -3 },
              { 3769, 10, -3 },
              { 4769, 10, -3 },
              { 72656, 10, -4 },
              { 64685, 10, -4 },
              { 73346, 10, -4 },
              { 81316, 10, -4 },
              { 56025, 10, -4 },
              { 63996, 10, -4 },
              { 85991, 10, -4 },
              { 5135, 10, -3 },
              { 104401, 10, -4 },
              { 104401, 10, -4 },
              { 99326, 10, -4 },
              { 107297, 10, -4 },
              { 84902, 10, -4 },
              { 84902, 10, -4 },
              { 30044, 10, -4 },
              { 38015, 10, -4 },
              { 3294, 10, -3 },
              { 3294, 10, -3 },
              { 52439, 10, -4 },
              { 52439, 10, -4 },
              { 97751, 10, -4 },
              { 117341, 10, -4 },
              { 91551, 10, -4 },
              { 2, 10, 0 },
              { 3959, 10, -3 },
              { 4579, 10, -3 }
            },
            y {
              { 1732, 10, -3 },
              { -0, 10, 0 },
              { -1732, 10, -3 },
              { 0, 10, 0 },
              { 1732, 10, -3 },
              { -1732, 10, -3 },
              { 5, 10, -1 },
              { 5, 10, -1 },
              { -0, 10, 0 },
              { 0, 10, 0 },
              { 5, 10, -1 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 866, 10, -3 },
              { -5, 10, -1 },
              { -866, 10, -3 },
              { -5, 10, -1 },
              { 866, 10, -3 },
              { -866, 10, -3 },
              { 9749, 10, -4 },
              { 9749, 10, -4 },
              { -4749, 10, -4 },
              { -4749, 10, -4 },
              { -4749, 10, -4 },
              { -4749, 10, -4 },
              { 112, 10, -2 },
              { 112, 10, -2 },
              { 4675, 10, -4 },
              { 12646, 10, -4 },
              { -9749, 10, -4 },
              { -9749, 10, -4 },
              { -4675, 10, -4 },
              { -12646, 10, -4 },
              { -9749, 10, -4 },
              { -9749, 10, -4 },
              { 12646, 10, -4 },
              { 4675, 10, -4 },
              { -12646, 10, -4 },
              { -4675, 10, -4 },
              { 2269, 10, -3 },
              { -31, 10, -2 },
              { -2269, 10, -3 },
              { -31, 10, -2 },
              { 2269, 10, -3 },
              { -2269, 10, -3 }
            }
          }
        }
      }
    },
    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 { 183, 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 8
      },
      {
        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 8
      },
      {
        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 12
      },
      {
        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 '00000371E07338000000000000000000000000000000000000000000
00000000000000000000001E00100800000C88E18006000002C002000000000000000000000000
000000800800000210000040000440000110009000000000000000000000000000000000000000
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 "2-[3-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]propyla
mino]-2-(hydroxymethyl)propane-1,3-diol"
      },
      {
        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 "2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pr
opylamino]-2-(hydroxymethyl)propane-1,3-diol"
      },
      {
        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 "2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pr
opylamino]-2-(hydroxymethyl)propane-1,3-diol"
      },
      {
        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 "2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pr
opylamino]-2-(hydroxymethyl)propane-1,3-diol"
      },
      {
        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 "2-(hydroxymethyl)-2-[3-[[2-(hydroxymethyl)-1,3-bis(oxidany
l)propan-2-yl]amino]propylamino]propane-1,3-diol"
      },
      {
        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 "2-[3-[(2-hydroxy-1,1-dimethylol-ethyl)amino]propylamino]-2
-methylol-propane-1,3-diol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17
,8-18)9-19/h12-19H,1-9H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "HHKZCCWKTZRCCL-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 { -46, 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 "282.17908655"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C11H26N2O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "282.33"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(CNC(CO)(CO)CO)CNC(CO)(CO)CO"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(CNC(CO)(CO)CO)CNC(CO)(CO)CO"
      },
      {
        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 { 145, 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 "282.17908655"
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}