PC-Compound ::= {
  id {
    id cid 53348004
  },
  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,
      65,
      66,
      67,
      68,
      69,
      70,
      71,
      72,
      73,
      74,
      75,
      76,
      77
    },
    element {
      o,
      o,
      o,
      o,
      n,
      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,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      9,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      20,
      21,
      21,
      21,
      22,
      22,
      22,
      23,
      23,
      25,
      26,
      26,
      26,
      27,
      27,
      27,
      28,
      28,
      29,
      30,
      30,
      31,
      31,
      32,
      32,
      33,
      34,
      34,
      36,
      36,
      36,
      37,
      37,
      37
    },
    aid2 {
      24,
      25,
      33,
      36,
      35,
      37,
      11,
      14,
      25,
      17,
      24,
      60,
      8,
      9,
      28,
      29,
      10,
      29,
      12,
      13,
      38,
      15,
      39,
      40,
      16,
      41,
      42,
      19,
      24,
      43,
      18,
      44,
      45,
      18,
      46,
      47,
      20,
      21,
      48,
      49,
      50,
      26,
      27,
      51,
      22,
      52,
      53,
      23,
      54,
      55,
      23,
      56,
      57,
      58,
      59,
      28,
      64,
      65,
      66,
      61,
      62,
      63,
      67,
      68,
      30,
      31,
      32,
      33,
      69,
      34,
      70,
      35,
      35,
      71,
      72,
      73,
      74,
      75,
      76,
      77
    },
    order {
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      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,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 14,
      above 5,
      top 19,
      bottom 24,
      below 43,
      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,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77
      },
      conformers {
        {
          x {
            { 52981, 10, -4 },
            { 80559, 10, -4 },
            { 60104, 10, -4 },
            { 77425, 10, -4 },
            { 64736, 10, -4 },
            { 38968, 10, -4 },
            { 72425, 10, -4 },
            { 69334, 10, -4 },
            { 82425, 10, -4 },
            { 85515, 10, -4 },
            { 68804, 10, -4 },
            { 78749, 10, -4 },
            { 62926, 10, -4 },
            { 54791, 10, -4 },
            { 82816, 10, -4 },
            { 66993, 10, -4 },
            { 3309, 10, -3 },
            { 76938, 10, -4 },
            { 50724, 10, -4 },
            { 3618, 10, -3 },
            { 2309, 10, -3 },
            { 2809, 10, -3 },
            { 2, 10, 0 },
            { 48913, 10, -4 },
            { 70614, 10, -4 },
            { 40778, 10, -4 },
            { 56602, 10, -4 },
            { 66547, 10, -4 },
            { 77425, 10, -4 },
            { 77425, 10, -4 },
            { 68764, 10, -4 },
            { 86085, 10, -4 },
            { 68764, 10, -4 },
            { 86085, 10, -4 },
            { 77425, 10, -4 },
            { 51444, 10, -4 },
            { 86085, 10, -4 },
            { 62638, 10, -4 },
            { 78316, 10, -4 },
            { 84765, 10, -4 },
            { 57786, 10, -4 },
            { 58619, 10, -4 },
            { 57313, 10, -4 },
            { 87956, 10, -4 },
            { 87123, 10, -4 },
            { 67426, 10, -4 },
            { 60977, 10, -4 },
            { 30275, 10, -4 },
            { 82511, 10, -4 },
            { 7523, 10, -3 },
            { 5689, 10, -3 },
            { 41844, 10, -4 },
            { 3928, 10, -3 },
            { 17026, 10, -4 },
            { 23738, 10, -4 },
            { 32239, 10, -4 },
            { 23942, 10, -4 },
            { 169, 10, -2 },
            { 14336, 10, -4 },
            { 36446, 10, -4 },
            { 51586, 10, -4 },
            { 60246, 10, -4 },
            { 61617, 10, -4 },
            { 4013, 10, -3 },
            { 34612, 10, -4 },
            { 41427, 10, -4 },
            { 61407, 10, -4 },
            { 6224, 10, -3 },
            { 63395, 10, -4 },
            { 91454, 10, -4 },
            { 91454, 10, -4 },
            { 54544, 10, -4 },
            { 46074, 10, -4 },
            { 48344, 10, -4 },
            { 82985, 10, -4 },
            { 91454, 10, -4 },
            { 89185, 10, -4 }
          },
          y {
            { 44293, 10, -4 },
            { 21068, 10, -4 },
            { -42591, 10, -4 },
            { -52591, 10, -4 },
            { 28113, 10, -4 },
            { 34113, 10, -4 },
            { 2797, 10, -4 },
            { -6713, 10, -4 },
            { 2797, 10, -4 },
            { -6713, 10, -4 },
            { 37248, 10, -4 },
            { 38294, 10, -4 },
            { 45339, 10, -4 },
            { 27068, 10, -4 },
            { 47429, 10, -4 },
            { 54474, 10, -4 },
            { 42203, 10, -4 },
            { 55519, 10, -4 },
            { 17932, 10, -4 },
            { 51713, 10, -4 },
            { 42203, 10, -4 },
            { 57591, 10, -4 },
            { 51713, 10, -4 },
            { 35158, 10, -4 },
            { 20023, 10, -4 },
            { 16887, 10, -4 },
            { 9842, 10, -4 },
            { 10887, 10, -4 },
            { -12591, 10, -4 },
            { -22591, 10, -4 },
            { -27591, 10, -4 },
            { -27591, 10, -4 },
            { -37591, 10, -4 },
            { -37591, 10, -4 },
            { -42591, 10, -4 },
            { -37591, 10, -4 },
            { -57591, 10, -4 },
            { 366, 10, -2 },
            { 32109, 10, -4 },
            { 36794, 10, -4 },
            { 48806, 10, -4 },
            { 40879, 10, -4 },
            { 32732, 10, -4 },
            { 43962, 10, -4 },
            { 51889, 10, -4 },
            { 60659, 10, -4 },
            { 55974, 10, -4 },
            { 36678, 10, -4 },
            { 58237, 10, -4 },
            { 61479, 10, -4 },
            { 1858, 10, -3 },
            { 49192, 10, -4 },
            { 57083, 10, -4 },
            { 40914, 10, -4 },
            { 36037, 10, -4 },
            { 62199, 10, -4 },
            { 62199, 10, -4 },
            { 57083, 10, -4 },
            { 49192, 10, -4 },
            { 28449, 10, -4 },
            { 6198, 10, -4 },
            { 4826, 10, -4 },
            { 13486, 10, -4 },
            { 23053, 10, -4 },
            { 16239, 10, -4 },
            { 10721, 10, -4 },
            { 14354, 10, -4 },
            { 6427, 10, -4 },
            { -24491, 10, -4 },
            { -24491, 10, -4 },
            { -40691, 10, -4 },
            { -32222, 10, -4 },
            { -34491, 10, -4 },
            { -42961, 10, -4 },
            { -62961, 10, -4 },
            { -60691, 10, -4 },
            { -52222, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              7,
              7,
              8,
              9,
              10,
              14,
              30,
              30,
              31,
              32,
              33,
              34
            },
            aid2 {
              8,
              9,
              29,
              10,
              29,
              19,
              31,
              32,
              33,
              34,
              35,
              35
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.09.13"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 742, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 7
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 10
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value binary '00000371F07BB8000000000000000000000000000001E2000000306000
00000000000001C000001E00180000000D2CC19B06331687C00400AA022372300092080220A000
1C88A1AE8C980D66B284B13B94302264DE118AA807B0D0100E2000010000004000400002000000
8000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acety
l]amino]-N-cyclopentyl-3-methyl-butanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-1-ox
oethyl]amino]-N-cyclopentyl-3-methylbutanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acety
l]amino]-N-cyclopentyl-3-methylbutanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrazol-2
-yl]ethanoyl]amino]-N-cyclopentyl-3-methyl-butanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acety
l]amino]-N-cyclopentyl-3-methyl-butyramide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C27H40N6O4/c1-18(2)25(27(35)28-20-10-8-9-11-20)33(2
1-12-6-5-7-13-21)24(34)17-32-30-26(29-31-32)19-14-15-22(36-3)23(16-19)37-4/h14
-16,18,20-21,25H,5-13,17H2,1-4H3,(H,28,35)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "FLVINNJBZVGJBI-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.11.26"
      },
      value fval { 51, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 512311104, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C27H40N6O4"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 5126443, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC(C)C(C(=O)NC1CCCC1)N(C2CCCCC2)C(=O)CN3N=C(N=N3)C4=CC(=C(C=
C4)OC)OC"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC(C)C(C(=O)NC1CCCC1)N(C2CCCCC2)C(=O)CN3N=C(N=N3)C4=CC(=C(C=
C4)OC)OC"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 112, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 512311104, 10, -6 }
    }
  },
  count {
    heavy-atom 37,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}