PC-Compounds ::= {
  {
    id {
      id cid 25374006
    },
    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,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59
      },
      element {
        cl,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        29,
        30,
        30,
        30
      },
      aid2 {
        17,
        13,
        19,
        13,
        29,
        10,
        11,
        14,
        28,
        29,
        56,
        8,
        9,
        12,
        13,
        10,
        31,
        32,
        11,
        33,
        34,
        35,
        36,
        37,
        38,
        15,
        39,
        40,
        16,
        41,
        42,
        17,
        18,
        20,
        21,
        22,
        23,
        43,
        27,
        44,
        45,
        25,
        46,
        26,
        47,
        24,
        48,
        24,
        49,
        50,
        28,
        51,
        28,
        52,
        53,
        54,
        55,
        30,
        57,
        58,
        59
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59
        },
        conformers {
          {
            x {
              { -16636, 10, -4 },
              { -42555, 10, -4 },
              { -30402, 10, -4 },
              { 7131, 10, -3 },
              { 4377, 10, -4 },
              { 63306, 10, -4 },
              { -23435, 10, -4 },
              { -17369, 10, -4 },
              { -12148, 10, -4 },
              { -608, 10, -3 },
              { -1044, 10, -4 },
              { -32221, 10, -4 },
              { -32363, 10, -4 },
              { 15352, 10, -4 },
              { -34453, 10, -4 },
              { 28034, 10, -4 },
              { -27812, 10, -4 },
              { -43431, 10, -4 },
              { -51707, 10, -4 },
              { 35656, 10, -4 },
              { 32169, 10, -4 },
              { -30147, 10, -4 },
              { -45764, 10, -4 },
              { -39124, 10, -4 },
              { 47411, 10, -4 },
              { 43926, 10, -4 },
              { -62356, 10, -4 },
              { 51546, 10, -4 },
              { 72189, 10, -4 },
              { 83772, 10, -4 },
              { -1323, 10, -3 },
              { -25018, 10, -4 },
              { -15691, 10, -4 },
              { -7276, 10, -4 },
              { -10156, 10, -4 },
              { -1849, 10, -4 },
              { 675, 10, -3 },
              { -4744, 10, -4 },
              { -42054, 10, -4 },
              { -28018, 10, -4 },
              { 17646, 10, -4 },
              { 12645, 10, -4 },
              { -49006, 10, -4 },
              { -46295, 10, -4 },
              { -56364, 10, -4 },
              { 32527, 10, -4 },
              { 26327, 10, -4 },
              { -25053, 10, -4 },
              { -52812, 10, -4 },
              { -40956, 10, -4 },
              { 52775, 10, -4 },
              { 47028, 10, -4 },
              { -67729, 10, -4 },
              { -57829, 10, -4 },
              { -6954, 10, -3 },
              { 65638, 10, -4 },
              { 89156, 10, -4 },
              { 80076, 10, -4 },
              { 90644, 10, -4 }
            },
            y {
              { 29813, 10, -4 },
              { -19193, 10, -4 },
              { -13253, 10, -4 },
              { 8815, 10, -4 },
              { -15477, 10, -4 },
              { 6128, 10, -4 },
              { -5626, 10, -4 },
              { -1525, 10, -3 },
              { 2048, 10, -4 },
              { -23833, 10, -4 },
              { -7147, 10, -4 },
              { 4283, 10, -4 },
              { -13048, 10, -4 },
              { -23784, 10, -4 },
              { 16616, 10, -4 },
              { -1586, 10, -3 },
              { 28569, 10, -4 },
              { 15915, 10, -4 },
              { -2653, 10, -3 },
              { -12345, 10, -4 },
              { -12044, 10, -4 },
              { 39822, 10, -4 },
              { 2717, 10, -3 },
              { 39123, 10, -4 },
              { -5017, 10, -4 },
              { -4716, 10, -4 },
              { -3271, 10, -3 },
              { -1202, 10, -4 },
              { 10538, 10, -4 },
              { 18193, 10, -4 },
              { -9551, 10, -4 },
              { -21863, 10, -4 },
              { 7773, 10, -4 },
              { 9, 10, -1 },
              { -30905, 10, -4 },
              { -2976, 10, -3 },
              { -662, 10, -4 },
              { -13353, 10, -4 },
              { 188, 10, -4 },
              { 6868, 10, -4 },
              { -3177, 10, -3 },
              { -28995, 10, -4 },
              { 6864, 10, -4 },
              { -34411, 10, -4 },
              { -1975, 10, -3 },
              { -15267, 10, -4 },
              { -14716, 10, -4 },
              { 49213, 10, -4 },
              { 26649, 10, -4 },
              { 47889, 10, -4 },
              { -2673, 10, -4 },
              { -1809, 10, -4 },
              { -24955, 10, -4 },
              { -39375, 10, -4 },
              { -38408, 10, -4 },
              { 8522, 10, -4 },
              { 11881, 10, -4 },
              { 27134, 10, -4 },
              { 21216, 10, -4 }
            },
            z {
              { -20397, 10, -4 },
              { -2246, 10, -4 },
              { 16481, 10, -4 },
              { -14624, 10, -4 },
              { -418, 10, -3 },
              { 7389, 10, -4 },
              { -5622, 10, -4 },
              { -15978, 10, -4 },
              { 1473, 10, -4 },
              { -10208, 10, -4 },
              { 6625, 10, -4 },
              { -12816, 10, -4 },
              { 4404, 10, -4 },
              { 772, 10, -4 },
              { -4553, 10, -4 },
              { 2521, 10, -4 },
              { -7303, 10, -4 },
              { 61, 10, -2 },
              { 5954, 10, -4 },
              { -8621, 10, -4 },
              { 15285, 10, -4 },
              { 601, 10, -4 },
              { 14004, 10, -4 },
              { 11255, 10, -4 },
              { -6999, 10, -4 },
              { 16907, 10, -4 },
              { -2854, 10, -4 },
              { 5765, 10, -4 },
              { -251, 10, -3 },
              { 338, 10, -3 },
              { -24415, 10, -4 },
              { -20229, 10, -4 },
              { 10127, 10, -4 },
              { -5434, 10, -4 },
              { -2867, 10, -4 },
              { -18413, 10, -4 },
              { 10782, 10, -4 },
              { 14878, 10, -4 },
              { -15505, 10, -4 },
              { -22593, 10, -4 },
              { -6427, 10, -4 },
              { 10057, 10, -4 },
              { 8279, 10, -4 },
              { 11307, 10, -4 },
              { 13193, 10, -4 },
              { -18613, 10, -4 },
              { 24051, 10, -4 },
              { -1411, 10, -4 },
              { 22251, 10, -4 },
              { 174, 10, -2 },
              { -16088, 10, -4 },
              { 26912, 10, -4 },
              { -8414, 10, -4 },
              { -10269, 10, -4 },
              { 3103, 10, -4 },
              { 17004, 10, -4 },
              { 10505, 10, -4 },
              { 8478, 10, -4 },
              { -4571, 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 "01832D3600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 829034, 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 {
                  "10369192 42 17489594492994881718",
                  "10670039 82 18411132550745253116",
                  "11101153 10 18336828718174934572",
                  "11135609 201 18409449172272333048",
                  "11405975 8 18120088386171843122",
                  "11578080 2 17845103869981540711",
                  "12390115 104 18272375243538547010",
                  "12596602 18 17676195884505588266",
                  "12788726 201 18334284380250800859",
                  "13726171 33 18342742879952636352",
                  "14068700 686 18343308041688088439",
                  "14118638 360 18408037425386859250",
                  "14150022 121 18343024398100175953",
                  "14347329 18 18271236132829182608",
                  "14395042 24 18261688038805936889",
                  "14713325 29 18341892953443379195",
                  "14848178 5 8645895876999891208",
                  "15183329 4 15769780148290038678",
                  "15338160 23 18411141320773202337",
                  "18393751 57 18047481028668712737",
                  "18608769 82 18343302608226741802",
                  "19377110 9 17748834007375976466",
                  "20691028 202 18053664672487485809",
                  "21033648 144 18263638472456906397",
                  "21033648 29 17845639392089187354",
                  "21302155 148 18335985251402538692",
                  "21716022 299 16548859143777901639",
                  "21796203 349 17829074318005814843",
                  "21927370 108 17967825972248646275",
                  "22956985 138 17033051092150317539",
                  "25122255 55 8214135279218610928",
                  "2747138 104 18266180715313518338",
                  "283562 15 18407755933409874603",
                  "2838139 119 18341606080119999740",
                  "3418910 222 18188783875873872988",
                  "3552219 110 18041850639685658415",
                  "4098825 35 18341337691571341766",
                  "469060 322 18335993025398508491",
                  "5104073 3 18188489069355702866",
                  "57724786 102 18124874552018837794",
                  "636775 72 18197209455854807176",
                  "7808743 9 18412258416102251734"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59169, 10, -2 },
                  { 1779, 10, -2 },
                  { 452, 10, -2 },
                  { 153, 10, -2 },
                  { 3668, 10, -2 },
                  { 286, 10, -2 },
                  { -1, 10, -1 },
                  { 534, 10, -2 },
                  { 188, 10, -2 },
                  { -88, 10, -1 },
                  { 1, 10, -2 },
                  { -12, 10, -2 },
                  { 41, 10, -2 },
                  { -82, 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 { 1242219, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3329, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              235,
              72,
              33,
              112,
              225,
              124,
              63,
              155,
              87,
              46,
              51,
              212,
              132,
              41,
              104,
              195,
              157,
              131,
              205,
              248,
              179,
              80,
              125,
              115,
              31,
              90,
              59,
              161,
              218,
              229,
              191,
              153,
              29,
              241,
              160,
              234,
              93,
              20,
              244,
              25,
              209,
              170,
              147,
              49,
              145,
              215,
              164,
              71,
              232,
              83,
              208,
              216,
              99,
              91,
              150,
              224,
              15,
              111,
              138,
              123,
              152,
              217,
              65,
              117,
              56,
              141,
              110,
              69,
              94,
              45,
              86,
              134,
              27,
              96,
              158,
              36,
              10,
              189,
              47,
              204,
              121,
              140,
              188,
              114,
              222,
              129,
              130,
              133,
              113,
              7,
              97,
              43,
              176,
              57,
              18,
              223,
              151,
              233,
              149,
              23,
              231,
              192,
              168,
              203,
              37,
              11,
              148,
              139,
              136,
              102,
              171,
              184,
              169,
              82,
              167,
              181,
              98,
              228,
              201,
              95,
              213,
              68,
              79,
              108,
              126,
              55,
              162,
              221,
              210,
              67,
              35,
              116,
              143,
              159,
              39,
              128,
              227,
              144,
              245,
              81,
              197,
              187,
              48,
              62,
              76,
              178,
              75,
              137,
              182,
              38,
              50,
              200,
              53,
              190,
              183,
              194,
              196,
              237,
              105,
              5,
              100,
              186,
              243,
              199,
              174,
              44,
              58,
              220,
              64,
              32,
              3,
              198,
              9,
              77,
              30,
              52,
              107,
              214,
              219,
              60,
              146,
              154,
              240,
              142,
              236,
              73,
              19,
              175,
              54,
              165,
              246,
              61,
              22,
              127,
              101,
              21,
              226,
              66,
              193,
              85,
              28,
              180,
              172,
              103,
              122,
              249,
              70,
              2,
              156,
              34,
              247,
              78,
              92,
              12,
              206,
              238,
              26,
              211,
              239,
              202,
              185,
              24,
              118,
              109,
              74,
              84,
              230,
              14,
              106,
              242,
              135,
              119,
              13,
              177,
              173,
              88,
              8,
              17,
              120,
              40,
              166,
              207,
              163,
              6,
              42,
              4,
              89,
              16
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "36",
          "1 -0.18",
          "10 0.27",
          "11 0.27",
          "12 0.14",
          "13 0.66",
          "14 0.41",
          "15 -0.14",
          "16 -0.14",
          "17 0.18",
          "18 -0.15",
          "19 0.28",
          "2 -0.43",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "28 0.12",
          "29 0.57",
          "3 -0.57",
          "30 0.06",
          "4 -0.57",
          "43 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.81",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "56 0.37",
          "6 -0.55",
          "7 0.06"
        }
      },
      {
        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 { 102, 10, -1 }
      },
      {
        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 {
          "7",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 6 donor",
          "6 15 17 18 22 23 24 rings",
          "6 16 20 21 25 26 28 rings",
          "6 5 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}