PC-Compound ::= {
  id {
    id cid 2819115
  },
  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 {
      o,
      n,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      3,
      3,
      4,
      5,
      5,
      5,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      11,
      12,
      12,
      13,
      13,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18
    },
    aid2 {
      6,
      10,
      11,
      23,
      10,
      18,
      19,
      6,
      7,
      8,
      9,
      12,
      20,
      13,
      21,
      11,
      19,
      15,
      22,
      14,
      24,
      14,
      25,
      26,
      16,
      27,
      17,
      28,
      18,
      29,
      30
    },
    order {
      double,
      single,
      single,
      single,
      single,
      double,
      triple,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 9,
      ltop 6,
      lbottom 19,
      right 11,
      rtop 22,
      rbottom 2,
      parity opposite,
      type planar
    }
  },
  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
      },
      conformers {
        {
          x {
            { -11552, 10, -4 },
            { 19668, 10, -4 },
            { 3606, 10, -3 },
            { -11323, 10, -4 },
            { -28926, 10, -4 },
            { -14828, 10, -4 },
            { -35528, 10, -4 },
            { -35852, 10, -4 },
            { -4416, 10, -4 },
            { 33098, 10, -4 },
            { 8497, 10, -4 },
            { -49052, 10, -4 },
            { -49378, 10, -4 },
            { -55979, 10, -4 },
            { 42848, 10, -4 },
            { 56213, 10, -4 },
            { 59514, 10, -4 },
            { 49159, 10, -4 },
            { -8222, 10, -4 },
            { -30235, 10, -4 },
            { -30814, 10, -4 },
            { 11, 10, -1 },
            { 18085, 10, -4 },
            { -54193, 10, -4 },
            { -5477, 10, -3 },
            { -6651, 10, -3 },
            { 4025, 10, -3 },
            { 64043, 10, -4 },
            { 69864, 10, -4 },
            { 512, 10, -2 }
          },
          y {
            { 20794, 10, -4 },
            { -6156, 10, -4 },
            { 11132, 10, -4 },
            { -26988, 10, -4 },
            { 5288, 10, -4 },
            { 8854, 10, -4 },
            { 3666, 10, -4 },
            { 3506, 10, -4 },
            { -2067, 10, -4 },
            { -2131, 10, -4 },
            { 1617, 10, -4 },
            { 264, 10, -4 },
            { 102, 10, -4 },
            { -1518, 10, -4 },
            { -1207, 10, -3 },
            { -8236, 10, -4 },
            { 5272, 10, -4 },
            { 14477, 10, -4 },
            { -15806, 10, -4 },
            { 5036, 10, -4 },
            { 4749, 10, -4 },
            { 12185, 10, -4 },
            { -16179, 10, -4 },
            { -998, 10, -4 },
            { -1285, 10, -4 },
            { -4167, 10, -4 },
            { -22611, 10, -4 },
            { -15758, 10, -4 },
            { 8491, 10, -4 },
            { 25133, 10, -4 }
          },
          z {
            { -209, 10, -4 },
            { -87, 10, -4 },
            { -38, 10, -4 },
            { -5, 10, -3 },
            { -63, 10, -4 },
            { -289, 10, -4 },
            { 12118, 10, -4 },
            { -12038, 10, -4 },
            { -353, 10, -4 },
            { -4, 10, -4 },
            { -206, 10, -4 },
            { 12322, 10, -4 },
            { -11834, 10, -4 },
            { 346, 10, -4 },
            { 122, 10, -4 },
            { 217, 10, -4 },
            { 184, 10, -4 },
            { 57, 10, -4 },
            { -197, 10, -4 },
            { 21513, 10, -4 },
            { -2159, 10, -3 },
            { -197, 10, -4 },
            { -106, 10, -4 },
            { 21806, 10, -4 },
            { -21158, 10, -4 },
            { 506, 10, -4 },
            { 149, 10, -4 },
            { 316, 10, -4 },
            { 257, 10, -4 },
            { 26, 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 "002B042B00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 592138, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 35522, 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 {
                "10 15 17968371351754980528",
                "10912923 1 17775283850482585802",
                "12236239 1 17846499222898145945",
                "12916748 109 18409733937357457240",
                "12969540 114 18188474844333905679",
                "13533116 47 17988362577486627218",
                "13583140 156 17240199945541230921",
                "13862211 1 18411133623748657111",
                "1420 363 18186806871992993800",
                "14251764 18 18341611504589705322",
                "14848160 23 17676488345496718240",
                "17844677 252 18334580109675067588",
                "19489759 90 16153426138746248453",
                "200 152 18411696565296766677",
                "20645477 56 18333728048503514686",
                "20645477 70 18342177714154792254",
                "21033648 144 18199174252155943380",
                "21033648 29 18188754111339275580",
                "21033650 10 16772142218222257680",
                "21236236 1 18339080385309194977",
                "21267235 1 18410863123241367926",
                "22224240 67 18410019836551702315",
                "23198884 109 16988849384250622818",
                "23402539 116 18273210876712939037",
                "23536379 177 16128659630550670910",
                "23559900 14 18342452699303718480",
                "300161 21 18409724102182977802",
                "34797466 226 16298683714712848542",
                "3545911 37 18409449198464084028",
                "474229 33 18411419509941753847",
                "5104073 3 18338230587638181474",
                "542803 24 17489588961335330416",
                "69090 78 18411980256513551318"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 3702, 10, -1 },
                { 1464, 10, -2 },
                { 162, 10, -2 },
                { 92, 10, -2 },
                { 886, 10, -2 },
                { 53, 10, -2 },
                { -1, 10, -2 },
                { -131, 10, -2 },
                { -17, 10, -2 },
                { 66, 10, -2 },
                { 1, 10, -2 },
                { -138, 10, -2 },
                { -6, 10, -2 },
                { -1, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 791994, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2004, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 6, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            1,
            121,
            50,
            37,
            73,
            31,
            99,
            51,
            116,
            120,
            40,
            67,
            84,
            126,
            41,
            49,
            127,
            81,
            71,
            23,
            48,
            20,
            72,
            5,
            107,
            83,
            75,
            56,
            26,
            117,
            118,
            64,
            22,
            70,
            74,
            17,
            109,
            54,
            57,
            24,
            65,
            115,
            21,
            92,
            111,
            10,
            34,
            62,
            76,
            63,
            55,
            66,
            125,
            87,
            43,
            38,
            119,
            52,
            42,
            25,
            105,
            27,
            101,
            4,
            45,
            106,
            98,
            11,
            47,
            104,
            88,
            86,
            14,
            102,
            93,
            82,
            44,
            46,
            108,
            95,
            60,
            90,
            94,
            39,
            110,
            53,
            85,
            122,
            13,
            103,
            61,
            112,
            36,
            2,
            113,
            9,
            100,
            123,
            29,
            58,
            3,
            8,
            28,
            91,
            97,
            124,
            7,
            59,
            18,
            12,
            114,
            68,
            16,
            6,
            33,
            89,
            35,
            69,
            96,
            30,
            19,
            32,
            15,
            78,
            80,
            77,
            79
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "30",
        "1 -0.57",
        "10 0.41",
        "11 -0.05",
        "12 -0.15",
        "13 -0.15",
        "14 -0.15",
        "15 -0.15",
        "16 -0.15",
        "17 -0.15",
        "18 0.16",
        "19 0.49",
        "2 -0.6",
        "20 0.15",
        "21 0.15",
        "22 0.15",
        "23 0.4",
        "24 0.15",
        "25 0.15",
        "26 0.15",
        "27 0.15",
        "28 0.15",
        "29 0.15",
        "3 -0.62",
        "30 0.15",
        "4 -0.56",
        "5 0.09",
        "6 0.47",
        "7 -0.15",
        "8 -0.15",
        "9 0.08"
      }
    },
    {
      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 { 4, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "7",
        "1 1 acceptor",
        "1 2 cation",
        "1 2 donor",
        "1 3 acceptor",
        "1 4 acceptor",
        "6 3 10 15 16 17 18 rings",
        "6 5 7 8 12 13 14 rings"
      }
    }
  },
  count {
    heavy-atom 19,
    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 4
  }
}