PC-Compound ::= {
  id {
    id cid 32490
  },
  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
    },
    element {
      o,
      o,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      13,
      13,
      13
    },
    aid2 {
      10,
      12,
      12,
      6,
      8,
      9,
      7,
      12,
      20,
      6,
      7,
      14,
      15,
      16,
      17,
      18,
      19,
      21,
      22,
      23,
      24,
      25,
      26,
      11,
      27,
      28,
      13,
      29,
      30,
      31,
      32,
      33
    },
    order {
      single,
      single,
      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
    }
  },
  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
      },
      conformers {
        {
          x {
            { -20637, 10, -4 },
            { -14305, 10, -4 },
            { 3479, 10, -3 },
            { 762, 10, -4 },
            { 20481, 10, -4 },
            { 25972, 10, -4 },
            { 12427, 10, -4 },
            { 46304, 10, -4 },
            { 39276, 10, -4 },
            { -33971, 10, -4 },
            { -42573, 10, -4 },
            { -11652, 10, -4 },
            { -56876, 10, -4 },
            { 28461, 10, -4 },
            { 13952, 10, -4 },
            { 3118, 10, -3 },
            { 17526, 10, -4 },
            { 18445, 10, -4 },
            { 9241, 10, -4 },
            { 1677, 10, -4 },
            { 51622, 10, -4 },
            { 53453, 10, -4 },
            { 43464, 10, -4 },
            { 45073, 10, -4 },
            { 30704, 10, -4 },
            { 45471, 10, -4 },
            { -33776, 10, -4 },
            { -3797, 10, -3 },
            { -38208, 10, -4 },
            { -42446, 10, -4 },
            { -57246, 10, -4 },
            { -62829, 10, -4 },
            { -61546, 10, -4 }
          },
          y {
            { 2198, 10, -4 },
            { -18769, 10, -4 },
            { 7489, 10, -4 },
            { -4143, 10, -4 },
            { -10762, 10, -4 },
            { 3373, 10, -4 },
            { -1253, 10, -3 },
            { -15, 10, -2 },
            { 21288, 10, -4 },
            { -4, 10, -2 },
            { 11836, 10, -4 },
            { -7939, 10, -4 },
            { 9861, 10, -4 },
            { -18256, 10, -4 },
            { -13062, 10, -4 },
            { 3729, 10, -4 },
            { 10337, 10, -4 },
            { -10237, 10, -4 },
            { -22983, 10, -4 },
            { 5156, 10, -4 },
            { -253, 10, -3 },
            { 228, 10, -3 },
            { -11433, 10, -4 },
            { 22489, 10, -4 },
            { 28103, 10, -4 },
            { 24553, 10, -4 },
            { -2524, 10, -4 },
            { -9103, 10, -4 },
            { 20593, 10, -4 },
            { 14072, 10, -4 },
            { 8002, 10, -4 },
            { 18798, 10, -4 },
            { 1383, 10, -4 }
          },
          z {
            { -3402, 10, -4 },
            { 3512, 10, -4 },
            { -1849, 10, -4 },
            { -6376, 10, -4 },
            { 6873, 10, -4 },
            { 9006, 10, -4 },
            { -5984, 10, -4 },
            { -2828, 10, -4 },
            { 1, 10, -2 },
            { 1126, 10, -4 },
            { -1635, 10, -4 },
            { -16, 10, -2 },
            { 3059, 10, -4 },
            { 7279, 10, -4 },
            { 15402, 10, -4 },
            { 18668, 10, -4 },
            { 9768, 10, -4 },
            { -14833, 10, -4 },
            { -6806, 10, -4 },
            { -10353, 10, -4 },
            { 6701, 10, -4 },
            { -10239, 10, -4 },
            { -6429, 10, -4 },
            { 9325, 10, -4 },
            { 492, 10, -4 },
            { -8327, 10, -4 },
            { 1188, 10, -3 },
            { -4209, 10, -4 },
            { 3316, 10, -4 },
            { -12369, 10, -4 },
            { 13842, 10, -4 },
            { 948, 10, -4 },
            { -2053, 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 "00007EEA00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 97188, 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 { 20297, 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 {
                "100836 57 18411142432726509820",
                "10354089 29 18113620079698170592",
                "10447042 23 9151175316273928064",
                "122479 349 18409729594649889211",
                "12815109 37 8286196145573069308",
                "14123255 352 18188202101400572477",
                "14123260 362 17846506919848753929",
                "1420 369 8214149568063335489",
                "14251710 61 8213882395818266072",
                "14252887 29 13912322344026624080",
                "14445660 50 18113616823865033834",
                "15501527 16 18410577296845673001",
                "177051 138 8718558220113904192",
                "17834072 32 18339644541594070784",
                "17834072 8 18131359592364616198",
                "20374829 77 10015579493906166917",
                "20605781 2 18413388731130161545",
                "20621476 66 18118404180289726820",
                "20621476 91 17241346775736421753",
                "20645477 56 18334862701617230959",
                "20711983 171 18341891956805082406",
                "20724930 31 7781512616079351527",
                "21119208 17 15195562399126873497",
                "212847 35 18272647922369449160",
                "21354914 55 18408321086105868909",
                "21501925 9 8646769997718860662",
                "21652331 79 18408039598234155165",
                "22485316 2 8214142953976794583",
                "22959321 60 18187650253209117329",
                "23402655 69 17775283858919494092",
                "3060560 45 15482665767307181844",
                "449060 50 18334295361974975063",
                "449060 62 18272087167228594873",
                "4990 188 13254792439017718077",
                "633830 44 18335979874287730270"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 24583, 10, -2 },
                { 1117, 10, -2 },
                { 172, 10, -2 },
                { 79, 10, -2 },
                { 815, 10, -2 },
                { 29, 10, -2 },
                { -6, 10, -2 },
                { 644, 10, -2 },
                { -4, 10, -1 },
                { -82, 10, -2 },
                { -4, 10, -2 },
                { -25, 10, -2 },
                { -6, 10, -2 },
                { -2, 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 { 450822, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1572, 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,
            189,
            145,
            204,
            144,
            59,
            214,
            157,
            180,
            135,
            28,
            113,
            183,
            4,
            203,
            169,
            158,
            44,
            188,
            219,
            147,
            190,
            41,
            91,
            185,
            213,
            53,
            162,
            13,
            17,
            195,
            175,
            191,
            82,
            33,
            161,
            48,
            36,
            205,
            122,
            120,
            87,
            148,
            111,
            206,
            95,
            72,
            75,
            22,
            3,
            197,
            139,
            119,
            100,
            108,
            15,
            114,
            207,
            51,
            152,
            94,
            208,
            8,
            209,
            211,
            2,
            181,
            149,
            199,
            187,
            23,
            50,
            26,
            130,
            43,
            166,
            88,
            20,
            125,
            140,
            184,
            68,
            116,
            129,
            124,
            71,
            55,
            35,
            31,
            70,
            9,
            103,
            215,
            134,
            165,
            210,
            133,
            168,
            11,
            96,
            179,
            21,
            174,
            18,
            176,
            69,
            52,
            212,
            86,
            78,
            19,
            16,
            126,
            172,
            37,
            110,
            137,
            98,
            159,
            123,
            171,
            62,
            164,
            93,
            109,
            90,
            117,
            194,
            74,
            138,
            186,
            216,
            92,
            202,
            128,
            79,
            5,
            57,
            167,
            173,
            99,
            146,
            153,
            154,
            196,
            200,
            156,
            136,
            104,
            42,
            102,
            89,
            218,
            27,
            127,
            193,
            38,
            39,
            10,
            81,
            163,
            217,
            177,
            142,
            60,
            29,
            170,
            76,
            80,
            67,
            132,
            63,
            66,
            30,
            118,
            47,
            61,
            46,
            12,
            49,
            121,
            64,
            40,
            107,
            106,
            160,
            32,
            143,
            151,
            201,
            155,
            56,
            115,
            24,
            131,
            112,
            85,
            65,
            101,
            198,
            6,
            105,
            34,
            25,
            97,
            58,
            192,
            141,
            150,
            54,
            178,
            7,
            77,
            83,
            14,
            73,
            45,
            84,
            182
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "11",
        "1 -0.43",
        "10 0.28",
        "12 0.78",
        "2 -0.57",
        "20 0.37",
        "3 -0.81",
        "4 -0.73",
        "6 0.27",
        "7 0.3",
        "8 0.27",
        "9 0.27"
      }
    },
    {
      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 { 8, 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 {
        "4",
        "1 13 hydrophobe",
        "1 2 acceptor",
        "1 3 cation",
        "1 4 donor"
      }
    }
  },
  count {
    heavy-atom 13,
    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 2
  }
}