PC-Compounds ::= {
  {
    id {
      id cid 6518
    },
    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 {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 5,
          value -1
        },
        {
          aid 6,
          value -1
        },
        {
          aid 7,
          value -1
        },
        {
          aid 8,
          value -1
        },
        {
          aid 13,
          value 1
        },
        {
          aid 14,
          value 1
        },
        {
          aid 15,
          value 1
        },
        {
          aid 16,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        17,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21
      },
      aid2 {
        13,
        18,
        14,
        19,
        15,
        20,
        16,
        21,
        13,
        14,
        15,
        16,
        13,
        14,
        15,
        16,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        double,
        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
        },
        conformers {
          {
            x {
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 89282, 10, -4 },
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 69641, 10, -4 },
              { 80622, 10, -4 },
              { 2866, 10, -3 },
              { 39641, 10, -4 },
              { 59641, 10, -4 },
              { 80622, 10, -4 },
              { 2866, 10, -3 },
              { 49641, 10, -4 },
              { 54641, 10, -4 },
              { 59641, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 49641, 10, -4 },
              { 6439, 10, -3 },
              { 6439, 10, -3 },
              { 67287, 10, -4 },
              { 59316, 10, -4 },
              { 41996, 10, -4 },
              { 49966, 10, -4 },
              { 44892, 10, -4 },
              { 44892, 10, -4 }
            },
            y {
              { -1732, 10, -3 },
              { 0, 10, 0 },
              { -0, 10, 0 },
              { 1732, 10, -3 },
              { -34641, 10, -4 },
              { -0, 10, 0 },
              { -0, 10, 0 },
              { 34641, 10, -4 },
              { -25981, 10, -4 },
              { 15, 10, -1 },
              { -15, 10, -1 },
              { 25981, 10, -4 },
              { -25981, 10, -4 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { 25981, 10, -4 },
              { 0, 10, 0 },
              { -866, 10, -3 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { 866, 10, -3 },
              { -12646, 10, -4 },
              { -4675, 10, -4 },
              { 9749, 10, -4 },
              { 9749, 10, -4 },
              { -9749, 10, -4 },
              { -9749, 10, -4 },
              { 12646, 10, -4 },
              { 4675, 10, -4 }
            }
          }
        }
      }
    },
    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 { 311, 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 12
      },
      {
        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 0
      },
      {
        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 8
      },
      {
        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 '00000371C063BC000000000000000000000000000000000000000000
00000000000000000000001A00040000000E00A080020000000040000100000001000000000000
000000000000000000000000000000000100000000000000000000000000000000000000000000
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 "[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate"
      },
      {
        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 "nitric acid [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl]
 ester"
      },
      {
        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 "[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate"
      },
      {
        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 "[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate"
      },
      {
        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 "[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate"
      },
      {
        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 "nitric acid [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl]
 ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)
15)4-21-9(16)17/h1-4H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "TZRXHJWUDPFEEY-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 { 14, 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 "316.01387170"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C5H8N4O12"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "316.14"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O
)[O-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O
)[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 { 22, 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 "316.01387170"
      }
    },
    count {
      heavy-atom 21,
      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 3
    }
  }
}