PC-Compound ::= {
  id {
    id cid 10203018
  },
  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
    },
    element {
      f,
      f,
      f,
      f,
      o,
      n,
      n,
      n,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      13,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      23,
      26,
      26,
      26,
      27,
      28,
      28,
      29,
      29,
      30,
      30
    },
    aid2 {
      24,
      24,
      24,
      31,
      30,
      48,
      7,
      12,
      16,
      13,
      14,
      25,
      23,
      25,
      42,
      25,
      27,
      12,
      13,
      14,
      15,
      17,
      20,
      19,
      32,
      18,
      33,
      21,
      22,
      19,
      24,
      34,
      27,
      35,
      28,
      38,
      29,
      39,
      26,
      36,
      37,
      30,
      40,
      41,
      43,
      31,
      44,
      31,
      45,
      46,
      47
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      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,
        46,
        47,
        48
      },
      conformers {
        {
          x {
            { 2, 10, 0 },
            { 2366, 10, -3 },
            { 3366, 10, -3 },
            { 109939, 10, -4 },
            { 49816, 10, -4 },
            { 54641, 10, -4 },
            { 64103, 10, -4 },
            { 60531, 10, -4 },
            { 5696, 10, -3 },
            { 73423, 10, -4 },
            { 64103, 10, -4 },
            { 54641, 10, -4 },
            { 69939, 10, -4 },
            { 6721, 10, -3 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 79939, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 76995, 10, -4 },
            { 84939, 10, -4 },
            { 84939, 10, -4 },
            { 60066, 10, -4 },
            { 2866, 10, -3 },
            { 63638, 10, -4 },
            { 53388, 10, -4 },
            { 80102, 10, -4 },
            { 94939, 10, -4 },
            { 94939, 10, -4 },
            { 56494, 10, -4 },
            { 99939, 10, -4 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 31951, 10, -4 },
            { 81136, 10, -4 },
            { 63892, 10, -4 },
            { 65535, 10, -4 },
            { 81839, 10, -4 },
            { 81839, 10, -4 },
            { 49562, 10, -4 },
            { 47918, 10, -4 },
            { 50893, 10, -4 },
            { 86168, 10, -4 },
            { 98039, 10, -4 },
            { 98039, 10, -4 },
            { 6032, 10, -3 },
            { 61964, 10, -4 },
            { 51742, 10, -4 }
          },
          y {
            { 46537, 10, -4 },
            { 32876, 10, -4 },
            { 50197, 10, -4 },
            { 31537, 10, -4 },
            { -44304, 10, -4 },
            { 36537, 10, -4 },
            { 39584, 10, -4 },
            { 6541, 10, -4 },
            { -10407, 10, -4 },
            { -5026, 10, -4 },
            { 23489, 10, -4 },
            { 26537, 10, -4 },
            { 31537, 10, -4 },
            { 13984, 10, -4 },
            { 21537, 10, -4 },
            { 41537, 10, -4 },
            { 31537, 10, -4 },
            { 36537, 10, -4 },
            { 26537, 10, -4 },
            { 11922, 10, -4 },
            { 22876, 10, -4 },
            { 40197, 10, -4 },
            { -19912, 10, -4 },
            { 41537, 10, -4 },
            { -2964, 10, -4 },
            { -27355, 10, -4 },
            { 2417, 10, -4 },
            { 22876, 10, -4 },
            { 40197, 10, -4 },
            { -36861, 10, -4 },
            { 31537, 10, -4 },
            { 15337, 10, -4 },
            { 47737, 10, -4 },
            { 23437, 10, -4 },
            { 16536, 10, -4 },
            { -24791, 10, -4 },
            { -16992, 10, -4 },
            { 17507, 10, -4 },
            { 45566, 10, -4 },
            { -22476, 10, -4 },
            { -30276, 10, -4 },
            { -9129, 10, -4 },
            { 1138, 10, -4 },
            { 17507, 10, -4 },
            { 45566, 10, -4 },
            { -4174, 10, -3 },
            { -3394, 10, -3 },
            { -50197, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              6,
              6,
              6,
              7,
              8,
              8,
              10,
              10,
              11,
              11,
              12,
              14,
              15,
              16,
              17,
              17,
              18,
              20,
              21,
              22,
              28,
              29
            },
            aid2 {
              7,
              12,
              16,
              13,
              14,
              25,
              25,
              27,
              12,
              13,
              15,
              20,
              19,
              18,
              21,
              22,
              19,
              27,
              28,
              29,
              31,
              31
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2010.01.29"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 575, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 9
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 2
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 6
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value binary '00000371E07BA1C00000000000000000000000000001600000003C5880
00000000005801FC00001F00180800000C08E19E1E3DD0B6C81200A203346764009284293182A0
19D8A03864988838E2C0D9D184E4086A9802C8C8271080C00E0000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]
pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyrazolo[1,5
-a]pyridinyl]-2-pyrimidinyl]amino]-1-propanol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]
pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]
pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]
pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C21H17F4N5O/c22-15-5-2-13(3-6-15)19-18(16-8-10-27-2
0(28-16)26-9-1-11-31)17-7-4-14(21(23,24)25)12-30(17)29-19/h2-8,10,12,31H,1,9,1
1H2,(H,26,27,28)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "JIIWFBWSAHKMIA-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { 42, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 431136923, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C21H17F4N5O"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 431386193, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C1=CC(=CC=C1C2=NN3C=C(C=CC3=C2C4=NC(=NC=C4)NCCCO)C(F)(F)F)F"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C1=CC(=CC=C1C2=NN3C=C(C=CC3=C2C4=NC(=NC=C4)NCCCO)C(F)(F)F)F"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 753, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 431136923, 10, -6 }
    }
  },
  count {
    heavy-atom 31,
    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
  }
}