PC-Compound ::= {
  id {
    id cid 386247
  },
  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
    },
    element {
      p,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      7,
      7,
      8,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      16,
      16,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      22,
      22,
      22
    },
    aid2 {
      4,
      5,
      6,
      12,
      14,
      15,
      13,
      29,
      19,
      31,
      16,
      32,
      17,
      21,
      15,
      17,
      18,
      17,
      21,
      35,
      13,
      14,
      23,
      15,
      24,
      16,
      25,
      26,
      27,
      28,
      20,
      30,
      22,
      33,
      34,
      21,
      36,
      37,
      38,
      39
    },
    order {
      single,
      single,
      double,
      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,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 12,
      above 1,
      top 13,
      bottom 14,
      below 23,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 3,
      top 12,
      bottom 15,
      below 24,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 2,
      top 12,
      bottom 16,
      below 25,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 2,
      top 10,
      bottom 13,
      below 26,
      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,
        35,
        36,
        37,
        38,
        39
      },
      conformers {
        {
          x {
            { -26576, 10, -4 },
            { 101, 10, -3 },
            { -1678, 10, -4 },
            { -407, 10, -2 },
            { -28657, 10, -4 },
            { -21472, 10, -4 },
            { -17393, 10, -4 },
            { 28696, 10, -4 },
            { 579, 10, -2 },
            { 20421, 10, -4 },
            { 43226, 10, -4 },
            { -15313, 10, -4 },
            { -1683, 10, -4 },
            { -11582, 10, -4 },
            { 7059, 10, -4 },
            { -21844, 10, -4 },
            { 30567, 10, -4 },
            { 23367, 10, -4 },
            { -4727, 10, -3 },
            { 35482, 10, -4 },
            { 46639, 10, -4 },
            { -602, 10, -2 },
            { -19715, 10, -4 },
            { 1504, 10, -4 },
            { -9915, 10, -4 },
            { 7405, 10, -4 },
            { -2293, 10, -3 },
            { -31626, 10, -4 },
            { 7463, 10, -4 },
            { 15213, 10, -4 },
            { -34025, 10, -4 },
            { -16697, 10, -4 },
            { -49397, 10, -4 },
            { -40961, 10, -4 },
            { 5067, 10, -3 },
            { 37391, 10, -4 },
            { -65572, 10, -4 },
            { -58222, 10, -4 },
            { -66673, 10, -4 }
          },
          y {
            { 9202, 10, -4 },
            { -13414, 10, -4 },
            { 21961, 10, -4 },
            { 2131, 10, -4 },
            { 24636, 10, -4 },
            { 7133, 10, -4 },
            { -34469, 10, -4 },
            { 14122, 10, -4 },
            { -2478, 10, -4 },
            { -857, 10, -4 },
            { 5839, 10, -4 },
            { 3039, 10, -4 },
            { 9627, 10, -4 },
            { -11595, 10, -4 },
            { -562, 10, -4 },
            { -21161, 10, -4 },
            { 6886, 10, -4 },
            { -8749, 10, -4 },
            { 4052, 10, -4 },
            { -9643, 10, -4 },
            { -1878, 10, -4 },
            { -3822, 10, -4 },
            { 4794, 10, -4 },
            { 11478, 10, -4 },
            { -13959, 10, -4 },
            { 1348, 10, -4 },
            { -19751, 10, -4 },
            { -20132, 10, -4 },
            { 25276, 10, -4 },
            { -14338, 10, -4 },
            { 30464, 10, -4 },
            { -35887, 10, -4 },
            { 14697, 10, -4 },
            { 645, 10, -4 },
            { 11317, 10, -4 },
            { -15846, 10, -4 },
            { -2513, 10, -4 },
            { -14489, 10, -4 },
            { -609, 10, -4 }
          },
          z {
            { 10448, 10, -4 },
            { -706, 10, -3 },
            { -8851, 10, -4 },
            { 7244, 10, -4 },
            { 6249, 10, -4 },
            { 24327, 10, -4 },
            { -4112, 10, -4 },
            { -19674, 10, -4 },
            { 11885, 10, -4 },
            { -3768, 10, -4 },
            { -3955, 10, -4 },
            { -2192, 10, -4 },
            { -1903, 10, -4 },
            { -41, 10, -3 },
            { -9004, 10, -4 },
            { -6186, 10, -4 },
            { -9871, 10, -4 },
            { 7288, 10, -4 },
            { -5155, 10, -4 },
            { 12814, 10, -4 },
            { 7043, 10, -4 },
            { -5158, 10, -4 },
            { -12077, 10, -4 },
            { 8421, 10, -4 },
            { 1017, 10, -3 },
            { -19798, 10, -4 },
            { -16984, 10, -4 },
            { -1459, 10, -4 },
            { -8909, 10, -4 },
            { 11734, 10, -4 },
            { 12029, 10, -4 },
            { 5483, 10, -4 },
            { -6524, 10, -4 },
            { -13391, 10, -4 },
            { -8177, 10, -4 },
            { 21486, 10, -4 },
            { -14593, 10, -4 },
            { -367, 10, -3 },
            { 3068, 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 "0005E4C700000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 249235, 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 { 60916, 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 {
                "10366900 7 17203611501277597850",
                "11132069 177 18341899575776320068",
                "11578080 2 17972851895233255972",
                "12236239 1 18260545636521406274",
                "12251169 10 18410572877382250160",
                "12730499 353 14836404748497299764",
                "12788726 201 18050296052475423439",
                "13052359 8 18339923822544587519",
                "13140716 1 18198623435526804819",
                "13533116 47 17845931832091517710",
                "13538477 17 18337394940935321694",
                "13583140 156 17386867151782211093",
                "14787075 74 17560791152591185665",
                "16945 1 18272942621787717341",
                "17349148 13 18344145890932638333",
                "1813 80 17313952901375066062",
                "200 152 17821725022505896497",
                "20645477 70 17385439899684419554",
                "22112679 90 18336831999856580758",
                "23402539 116 18272922839463835919",
                "23419403 2 16764728331469493357",
                "23557571 272 16343986905687401009",
                "23559900 14 18059871596615359340",
                "23622692 88 18259983765005807094",
                "25147074 1 18188491410175682342",
                "26918003 58 16805324388089421064",
                "2748010 2 17613717020798765350",
                "474229 33 18272084994450195783"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 39968, 10, -2 },
                { 1064, 10, -2 },
                { 212, 10, -2 },
                { 143, 10, -2 },
                { 79, 10, -2 },
                { 99, 10, -2 },
                { -37, 10, -2 },
                { -21, 10, -2 },
                { -154, 10, -2 },
                { -159, 10, -2 },
                { 38, 10, -2 },
                { 44, 10, -2 },
                { -41, 10, -2 },
                { -152, 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 { 811703, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2332, 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,
            227,
            224,
            122,
            223,
            68,
            52,
            222,
            163,
            208,
            154,
            242,
            7,
            89,
            205,
            116,
            207,
            19,
            135,
            185,
            41,
            212,
            51,
            226,
            8,
            219,
            232,
            107,
            173,
            140,
            162,
            117,
            153,
            168,
            38,
            115,
            209,
            80,
            244,
            79,
            176,
            241,
            169,
            91,
            23,
            123,
            27,
            181,
            233,
            126,
            82,
            78,
            230,
            90,
            229,
            47,
            138,
            172,
            211,
            155,
            124,
            202,
            214,
            105,
            221,
            200,
            180,
            57,
            136,
            238,
            106,
            174,
            45,
            44,
            235,
            147,
            32,
            171,
            29,
            73,
            9,
            218,
            109,
            158,
            231,
            125,
            194,
            170,
            165,
            62,
            85,
            72,
            167,
            71,
            15,
            92,
            74,
            61,
            191,
            161,
            139,
            130,
            110,
            236,
            10,
            3,
            103,
            152,
            199,
            144,
            132,
            42,
            141,
            234,
            76,
            137,
            20,
            239,
            26,
            113,
            146,
            46,
            94,
            104,
            145,
            186,
            203,
            216,
            88,
            188,
            121,
            237,
            143,
            184,
            164,
            187,
            129,
            59,
            21,
            50,
            56,
            192,
            150,
            183,
            156,
            225,
            178,
            95,
            54,
            48,
            39,
            108,
            99,
            179,
            93,
            213,
            66,
            24,
            134,
            204,
            189,
            11,
            148,
            87,
            58,
            220,
            28,
            243,
            18,
            35,
            102,
            182,
            175,
            210,
            228,
            245,
            55,
            195,
            37,
            6,
            197,
            217,
            70,
            111,
            2,
            177,
            36,
            13,
            142,
            166,
            98,
            127,
            201,
            75,
            206,
            215,
            119,
            240,
            67,
            64,
            151,
            31,
            53,
            193,
            149,
            118,
            131,
            83,
            77,
            101,
            4,
            49,
            63,
            114,
            25,
            112,
            190,
            69,
            128,
            120,
            16,
            97,
            12,
            159,
            60,
            81,
            196,
            198,
            133,
            65,
            22,
            43,
            84,
            86,
            100,
            157,
            30,
            17,
            33,
            40,
            14,
            160,
            96,
            5,
            34
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "26",
        "1 1.24",
        "10 -0.47",
        "11 -0.49",
        "13 0.28",
        "14 0.28",
        "15 0.58",
        "16 0.28",
        "17 0.69",
        "18 -0.04",
        "19 0.28",
        "2 -0.56",
        "20 -0.14",
        "21 0.62",
        "29 0.4",
        "3 -0.68",
        "30 0.15",
        "31 0.5",
        "32 0.4",
        "35 0.37",
        "36 0.15",
        "4 -0.55",
        "5 -0.77",
        "6 -0.7",
        "7 -0.68",
        "8 -0.57",
        "9 -0.57"
      }
    },
    {
      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 { 6, 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 {
        "12",
        "1 11 donor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 3 donor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 acceptor",
        "1 7 donor",
        "1 8 acceptor",
        "1 9 acceptor",
        "5 2 12 13 14 15 rings",
        "6 10 11 17 18 20 21 rings"
      }
    }
  },
  count {
    heavy-atom 22,
    atom-chiral 4,
    atom-chiral-def 0,
    atom-chiral-undef 4,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}