PC-Compounds ::= {
  {
    id {
      id cid 4073694
    },
    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
      },
      element {
        p,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 7,
          value -1
        },
        {
          aid 8,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        21,
        21,
        21
      },
      aid2 {
        4,
        7,
        8,
        9,
        13,
        14,
        12,
        29,
        16,
        18,
        20,
        14,
        17,
        18,
        18,
        20,
        31,
        13,
        15,
        22,
        16,
        23,
        15,
        24,
        25,
        26,
        27,
        28,
        19,
        30,
        20,
        21,
        32,
        33,
        34
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 3,
        top 13,
        bottom 15,
        below 22,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 2,
        top 12,
        bottom 16,
        below 23,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 2,
        top 10,
        bottom 15,
        below 24,
        parity any,
        type tetrahedral
      }
    },
    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,
          30,
          31,
          32,
          33,
          34
        },
        conformers {
          {
            x {
              { 45589, 10, -4 },
              { 5331, 10, -4 },
              { 15635, 10, -4 },
              { 30642, 10, -4 },
              { -30702, 10, -4 },
              { -51131, 10, -4 },
              { 43961, 10, -4 },
              { 48001, 10, -4 },
              { 54975, 10, -4 },
              { -1808, 10, -3 },
              { -40765, 10, -4 },
              { 10164, 10, -4 },
              { 14173, 10, -4 },
              { -6102, 10, -4 },
              { -4809, 10, -4 },
              { 2855, 10, -3 },
              { -17959, 10, -4 },
              { -29841, 10, -4 },
              { -2843, 10, -3 },
              { -41156, 10, -4 },
              { -28045, 10, -4 },
              { 13147, 10, -4 },
              { 12022, 10, -4 },
              { -5706, 10, -4 },
              { -9461, 10, -4 },
              { -9554, 10, -4 },
              { 30591, 10, -4 },
              { 35467, 10, -4 },
              { 1223, 10, -3 },
              { -8725, 10, -4 },
              { -49324, 10, -4 },
              { -30262, 10, -4 },
              { -18226, 10, -4 },
              { -35434, 10, -4 }
            },
            y {
              { -12292, 10, -4 },
              { 4084, 10, -4 },
              { 31887, 10, -4 },
              { -7465, 10, -4 },
              { 19873, 10, -4 },
              { -18788, 10, -4 },
              { -27309, 10, -4 },
              { -4416, 10, -4 },
              { -8653, 10, -4 },
              { 4881, 10, -4 },
              { 549, 10, -4 },
              { 22426, 10, -4 },
              { 8156, 10, -4 },
              { 12765, 10, -4 },
              { 21899, 10, -4 },
              { 6243, 10, -4 },
              { -7278, 10, -4 },
              { 9239, 10, -4 },
              { -15569, 10, -4 },
              { -11639, 10, -4 },
              { -28593, 10, -4 },
              { 25241, 10, -4 },
              { 1469, 10, -4 },
              { 18666, 10, -4 },
              { 31641, 10, -4 },
              { 17443, 10, -4 },
              { 12009, 10, -4 },
              { 9372, 10, -4 },
              { 40648, 10, -4 },
              { -10015, 10, -4 },
              { 3499, 10, -4 },
              { -36878, 10, -4 },
              { -30496, 10, -4 },
              { -28653, 10, -4 }
            },
            z {
              { 4291, 10, -4 },
              { 2328, 10, -4 },
              { -27, 10, -2 },
              { -838, 10, -4 },
              { 14832, 10, -4 },
              { 591, 10, -4 },
              { 6441, 10, -4 },
              { 17136, 10, -4 },
              { -7176, 10, -4 },
              { 2139, 10, -4 },
              { 767, 10, -3 },
              { -11803, 10, -4 },
              { -8286, 10, -4 },
              { 2311, 10, -4 },
              { -9799, 10, -4 },
              { -3827, 10, -4 },
              { -4618, 10, -4 },
              { 8657, 10, -4 },
              { -5544, 10, -4 },
              { 1068, 10, -4 },
              { -12873, 10, -4 },
              { -21942, 10, -4 },
              { -16718, 10, -4 },
              { 11545, 10, -4 },
              { -7996, 10, -4 },
              { -18628, 10, -4 },
              { 525, 10, -3 },
              { -11708, 10, -4 },
              { -5196, 10, -4 },
              { -9601, 10, -4 },
              { 12288, 10, -4 },
              { -6066, 10, -4 },
              { -17334, 10, -4 },
              { -20952, 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 "003E28DE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 51822, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 60944, 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 {
                  "11045977 3 17489300867777067808",
                  "11265709 11 18408886248020169404",
                  "11552529 35 18059845160933506706",
                  "11578080 2 18266156474766590581",
                  "12553582 1 18333730204598494966",
                  "12633257 1 16271644598009224683",
                  "12892183 10 17846211134014541704",
                  "13009979 54 18341907323923981689",
                  "13167823 11 18412268345861028686",
                  "13533116 47 18267305515950825625",
                  "13544653 18 17967535640869893124",
                  "13583140 156 16486686974905917256",
                  "13828863 39 16770955987189195192",
                  "14178342 30 18129955476638605797",
                  "1420 369 18408039611176890938",
                  "14251757 17 13767930139351013246",
                  "14251764 38 10877787894957507379",
                  "15099037 8 18340206409458235677",
                  "15442244 35 18411707616231873093",
                  "15537594 2 18189066308765284402",
                  "15842332 3 18267045996757917357",
                  "17492 89 18193842767491195135",
                  "17780758 139 18129654185073279346",
                  "17977361 122 18412824703040073031",
                  "1813 80 18040152911974999668",
                  "18222031 100 18408602565546202548",
                  "19141452 34 18340487755385499849",
                  "19784866 240 18333735740758501231",
                  "20281475 54 18336828602738019884",
                  "20291156 8 18335136475554029934",
                  "204376 136 12319735873309504100",
                  "20645477 70 17750230481474224788",
                  "21673915 165 18412540986196039330",
                  "2255824 54 18117287071309994588",
                  "22950370 63 18336553720588895102",
                  "235170 7 14490479651515095674",
                  "23557571 272 16844752896420494081",
                  "23559900 14 18202279251116941657",
                  "25147074 1 18266478627145966029",
                  "314194 84 18260278455480713138",
                  "351380 3 18333452036746829562",
                  "4409770 3 17899689059933479469",
                  "5104073 3 18199763599373349155",
                  "559249 180 18336826399288012611",
                  "56633871 153 18194970642914039699",
                  "7064713 232 18059017176726675435",
                  "76465 3 18260825990785881320",
                  "7970288 3 18259981561487904098",
                  "9981440 41 17328020382920040353"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 3791, 10, -1 },
                  { 1048, 10, -2 },
                  { 312, 10, -2 },
                  { 119, 10, -2 },
                  { 673, 10, -2 },
                  { 19, 10, -2 },
                  { 12, 10, -2 },
                  { -839, 10, -2 },
                  { 254, 10, -2 },
                  { 1, 10, -2 },
                  { -65, 10, -2 },
                  { 9, 10, -2 },
                  { 12, 10, -2 },
                  { -19, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 777567, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2193, 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 {
              1,
              26,
              94,
              11,
              90,
              134,
              132,
              147,
              64,
              126,
              138,
              77,
              49,
              38,
              119,
              118,
              151,
              42,
              54,
              149,
              146,
              52,
              127,
              96,
              143,
              8,
              47,
              142,
              148,
              117,
              9,
              108,
              3,
              66,
              137,
              86,
              114,
              115,
              84,
              35,
              45,
              19,
              121,
              48,
              15,
              39,
              74,
              89,
              60,
              125,
              131,
              40,
              58,
              24,
              75,
              120,
              59,
              2,
              144,
              41,
              37,
              93,
              100,
              139,
              107,
              5,
              95,
              44,
              32,
              111,
              55,
              92,
              101,
              110,
              85,
              65,
              109,
              150,
              80,
              102,
              62,
              61,
              28,
              91,
              141,
              103,
              104,
              82,
              81,
              83,
              53,
              30,
              67,
              73,
              140,
              133,
              88,
              135,
              25,
              50,
              69,
              113,
              71,
              87,
              130,
              21,
              97,
              10,
              76,
              128,
              106,
              63,
              68,
              43,
              4,
              56,
              22,
              122,
              78,
              31,
              27,
              34,
              123,
              7,
              46,
              29,
              116,
              124,
              17,
              105,
              20,
              23,
              70,
              99,
              129,
              33,
              79,
              57,
              145,
              98,
              6,
              18,
              136,
              72,
              16,
              51,
              14,
              112,
              13,
              36,
              12
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "23",
          "1 1.37",
          "10 -0.47",
          "11 -0.49",
          "12 0.28",
          "13 0.28",
          "14 0.58",
          "16 0.28",
          "17 -0.04",
          "18 0.69",
          "19 -0.12",
          "2 -0.56",
          "20 0.62",
          "21 0.14",
          "29 0.4",
          "3 -0.68",
          "30 0.15",
          "31 0.37",
          "4 -0.55",
          "5 -0.57",
          "6 -0.57",
          "7 -1.03",
          "8 -1.03",
          "9 -1.03"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 5, 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 {
          "12",
          "1 11 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "4 1 7 8 9 anion",
          "5 2 12 13 14 15 rings",
          "6 10 11 17 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}