PC-Compound ::= {
  id {
    id cid 45280985
  },
  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
    },
    element {
      f,
      f,
      f,
      o,
      n,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      8,
      8,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      16,
      18,
      18,
      18
    },
    aid2 {
      17,
      17,
      17,
      12,
      13,
      6,
      10,
      11,
      7,
      27,
      14,
      9,
      15,
      16,
      12,
      21,
      22,
      13,
      19,
      20,
      25,
      26,
      23,
      24,
      15,
      16,
      17,
      18,
      28,
      29,
      30
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 7,
      ltop -1,
      lbottom 6,
      right 14,
      rtop 15,
      rbottom 16,
      parity same,
      type planar
    }
  },
  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
      },
      conformers {
        {
          x {
            { 2, 10, 0 },
            { 2642, 10, -3 },
            { 32601, 10, -4 },
            { 55772, 10, -4 },
            { 55772, 10, -4 },
            { 55772, 10, -4 },
            { 47111, 10, -4 },
            { 42111, 10, -4 },
            { 52111, 10, -4 },
            { 64432, 10, -4 },
            { 47111, 10, -4 },
            { 64432, 10, -4 },
            { 47111, 10, -4 },
            { 47111, 10, -4 },
            { 39021, 10, -4 },
            { 55202, 10, -4 },
            { 29511, 10, -4 },
            { 64712, 10, -4 },
            { 41006, 10, -4 },
            { 44991, 10, -4 },
            { 66552, 10, -4 },
            { 70538, 10, -4 },
            { 44991, 10, -4 },
            { 41006, 10, -4 },
            { 70538, 10, -4 },
            { 66552, 10, -4 },
            { 61141, 10, -4 },
            { 66628, 10, -4 },
            { 70609, 10, -4 },
            { 62796, 10, -4 }
          },
          y {
            { -14503, 10, -4 },
            { -27104, 10, -4 },
            { -8083, 10, -4 },
            { 30194, 10, -4 },
            { 10194, 10, -4 },
            { 194, 10, -4 },
            { -4806, 10, -4 },
            { -30194, 10, -4 },
            { -30194, 10, -4 },
            { 15194, 10, -4 },
            { 15194, 10, -4 },
            { 25194, 10, -4 },
            { 25194, 10, -4 },
            { -14806, 10, -4 },
            { -20684, 10, -4 },
            { -20684, 10, -4 },
            { -17594, 10, -4 },
            { -17594, 10, -4 },
            { 16271, 10, -4 },
            { 9368, 10, -4 },
            { 9368, 10, -4 },
            { 16271, 10, -4 },
            { 3102, 10, -3 },
            { 24118, 10, -4 },
            { 24118, 10, -4 },
            { 3102, 10, -3 },
            { -2906, 10, -4 },
            { -2349, 10, -3 },
            { -15678, 10, -4 },
            { -11697, 10, -4 }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2010.07.16"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 409, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 9
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 2
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value binary '00000371C073A1800000000000000000000000000001000000002C0000
000000000000000000001F00180000000808E18016020002020400200100200000000000000000
102000380000020002000000030000000000900000000000000000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "N-[(E)-[3-methyl-5-(trifluoromethyl)pyrazol-4-ylidene]amino]
morpholin-4-amine"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "N-[(E)-[3-methyl-5-(trifluoromethyl)-4-pyrazolylidene]amino]
-4-morpholinamine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "N-[(E)-[3-methyl-5-(trifluoromethyl)pyrazol-4-ylidene]amino]
morpholin-4-amine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "N-[(E)-[3-methyl-5-(trifluoromethyl)pyrazol-4-ylidene]amino]
morpholin-4-amine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "[(E)-[3-methyl-5-(trifluoromethyl)pyrazol-4-ylidene]amino]-m
orpholino-amine"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C9H12F3N5O/c1-6-7(8(15-13-6)9(10,11)12)14-16-17-2-4
-18-5-3-17/h16H,2-5H2,1H3/b14-7+"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "MKLVRTZSYRXTJQ-VGOFMYFVSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 12, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 263099395, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C9H12F3N5O"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 26321969, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1=NN=C(C1=NNN2CCOCC2)C(F)(F)F"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC\1=NN=C(/C1=N/NN2CCOCC2)C(F)(F)F"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 616, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 263099395, 10, -6 }
    }
  },
  count {
    heavy-atom 18,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 1,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}