PC-Compounds ::= {
  {
    id {
      id cid 27159
    },
    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 {
        s,
        s,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12
      },
      aid2 {
        9,
        13,
        10,
        14,
        13,
        14,
        8,
        11,
        12,
        13,
        26,
        27,
        14,
        28,
        29,
        9,
        10,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25
      },
      order {
        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
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        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 {
              { 17961, 10, -4 },
              { -19862, 10, -4 },
              { 33177, 10, -4 },
              { -33514, 10, -4 },
              { 4256, 10, -4 },
              { 3666, 10, -3 },
              { -4372, 10, -3 },
              { -92, 10, -4 },
              { 1178, 10, -3 },
              { -12721, 10, -4 },
              { 1576, 10, -3 },
              { -674, 10, -3 },
              { 30465, 10, -4 },
              { -33411, 10, -4 },
              { -2918, 10, -4 },
              { 20093, 10, -4 },
              { 8541, 10, -4 },
              { -20896, 10, -4 },
              { -10685, 10, -4 },
              { 24982, 10, -4 },
              { 14165, 10, -4 },
              { 17928, 10, -4 },
              { -3076, 10, -4 },
              { -11729, 10, -4 },
              { -14105, 10, -4 },
              { 33918, 10, -4 },
              { 44184, 10, -4 },
              { -42981, 10, -4 },
              { -52412, 10, -4 }
            },
            y {
              { -5616, 10, -4 },
              { -7259, 10, -4 },
              { -16011, 10, -4 },
              { -11208, 10, -4 },
              { 23526, 10, -4 },
              { -23086, 10, -4 },
              { -16652, 10, -4 },
              { 12239, 10, -4 },
              { 2702, 10, -4 },
              { 5965, 10, -4 },
              { 3015, 10, -3 },
              { 32947, 10, -4 },
              { -157, 10, -2 },
              { -11997, 10, -4 },
              { 161, 10, -2 },
              { 7506, 10, -4 },
              { -5231, 10, -4 },
              { 13167, 10, -4 },
              { 2066, 10, -4 },
              { 24362, 10, -4 },
              { 32581, 10, -4 },
              { 39571, 10, -4 },
              { 42279, 10, -4 },
              { 3561, 10, -3 },
              { 29291, 10, -4 },
              { -22352, 10, -4 },
              { -29517, 10, -4 },
              { -17041, 10, -4 },
              { -1985, 10, -3 }
            },
            z {
              { -7655, 10, -4 },
              { 913, 10, -3 },
              { 11326, 10, -4 },
              { -13177, 10, -4 },
              { -331, 10, -3 },
              { -1036, 10, -3 },
              { 679, 10, -3 },
              { 5034, 10, -4 },
              { 7326, 10, -4 },
              { -1124, 10, -4 },
              { 2769, 10, -4 },
              { -5178, 10, -4 },
              { -609, 10, -4 },
              { -96, 10, -3 },
              { 14953, 10, -4 },
              { 12577, 10, -4 },
              { 14165, 10, -4 },
              { -1953, 10, -4 },
              { -11155, 10, -4 },
              { 1689, 10, -4 },
              { 13339, 10, -4 },
              { -2424, 10, -4 },
              { -9643, 10, -4 },
              { 4212, 10, -4 },
              { -12403, 10, -4 },
              { -201, 10, -2 },
              { -8138, 10, -4 },
              { 169, 10, -2 },
              { 2653, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00006A170000001A"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 271366, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 15223, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "1 1 17833831951266664893",
                  "10989021 7 18412831295550608569",
                  "116883 192 18339069407124639325",
                  "12500047 106 17545319675516488590",
                  "12553582 1 18336554823720698931",
                  "12841375 25 18410578387524727475",
                  "15279307 12 17553770951168078951",
                  "17539 30 18194394494335966917",
                  "20097449 115 18410014329517106177",
                  "20339313 130 18410576227404097635",
                  "20361792 2 18411984654422899351",
                  "20524608 308 17762342414108840980",
                  "20645477 70 18192982932545270935",
                  "20671657 53 18408039623993071859",
                  "20711985 344 18191298274008299865",
                  "20871998 22 18411136952295518704",
                  "20871999 31 18261960630592455967",
                  "21524375 3 16891163552875318097",
                  "21665056 4 17114390234567227590",
                  "23419403 2 17825914200995374092",
                  "23530152 11 17329153983713384364",
                  "23532345 88 18197207255981497959",
                  "23557571 272 18126272053099463136",
                  "23598291 2 18198366051016415513",
                  "257057 1 18410010996749234376",
                  "3060560 45 17832987521920370077",
                  "3250762 1 18339347587803801368",
                  "7364860 26 18195811988141311961",
                  "81228 2 18195251005282905865",
                  "81539 233 17974003152610805940"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 26913, 10, -2 },
                  { 638, 10, -2 },
                  { 364, 10, -2 },
                  { 107, 10, -2 },
                  { 307, 10, -2 },
                  { 332, 10, -2 },
                  { 4, 10, -2 },
                  { -735, 10, -2 },
                  { 26, 10, -2 },
                  { -175, 10, -2 },
                  { 46, 10, -2 },
                  { -1, 10, -2 },
                  { -35, 10, -2 },
                  { 45, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 485828, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1744, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              26,
              52,
              84,
              77,
              67,
              34,
              82,
              14,
              1,
              79,
              81,
              8,
              71,
              54,
              69,
              36,
              11,
              76,
              16,
              13,
              74,
              25,
              83,
              66,
              85,
              57,
              65,
              6,
              60,
              62,
              70,
              24,
              40,
              86,
              87,
              72,
              15,
              23,
              55,
              53,
              18,
              38,
              49,
              45,
              58,
              78,
              12,
              41,
              7,
              46,
              22,
              59,
              75,
              56,
              19,
              48,
              2,
              63,
              68,
              29,
              64,
              50,
              61,
              20,
              27,
              80,
              21,
              44,
              43,
              30,
              4,
              5,
              32,
              39,
              17,
              51,
              9,
              73,
              10,
              42,
              31,
              28,
              3,
              33,
              37,
              47,
              35
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "18",
          "1 -0.37",
          "10 0.23",
          "11 0.27",
          "12 0.27",
          "13 0.77",
          "14 0.77",
          "2 -0.37",
          "26 0.37",
          "27 0.37",
          "28 0.37",
          "29 0.37",
          "3 -0.57",
          "4 -0.57",
          "5 -0.81",
          "6 -0.8",
          "7 -0.8",
          "8 0.27",
          "9 0.23"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 7, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "3",
          "1 5 cation",
          "1 6 donor",
          "1 7 donor"
        }
      }
    },
    count {
      heavy-atom 14,
      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
    }
  }
}