PC-Compounds ::= {
  {
    id {
      id cid 55636313
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        11,
        11,
        11,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        25
      },
      aid2 {
        10,
        13,
        17,
        24,
        18,
        25,
        12,
        8,
        10,
        30,
        9,
        12,
        31,
        10,
        14,
        9,
        26,
        27,
        28,
        29,
        12,
        15,
        16,
        14,
        19,
        20,
        18,
        32,
        17,
        33,
        21,
        21,
        22,
        34,
        23,
        35,
        36,
        23,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -38199, 10, -4 },
              { 36292, 10, -4 },
              { 28669, 10, -4 },
              { 10712, 10, -4 },
              { -30269, 10, -4 },
              { -1321, 10, -4 },
              { -20097, 10, -4 },
              { -22768, 10, -4 },
              { -10052, 10, -4 },
              { -28649, 10, -4 },
              { 16856, 10, -4 },
              { 849, 10, -3 },
              { -3039, 10, -3 },
              { -20979, 10, -4 },
              { 18857, 10, -4 },
              { 22718, 10, -4 },
              { 30579, 10, -4 },
              { 26718, 10, -4 },
              { -32445, 10, -4 },
              { -13367, 10, -4 },
              { 3258, 10, -3 },
              { -24781, 10, -4 },
              { -1536, 10, -3 },
              { 33825, 10, -4 },
              { 22382, 10, -4 },
              { -29045, 10, -4 },
              { -20507, 10, -4 },
              { -12451, 10, -4 },
              { -4714, 10, -4 },
              { -36983, 10, -4 },
              { -3058, 10, -4 },
              { 14532, 10, -4 },
              { 20808, 10, -4 },
              { -39781, 10, -4 },
              { -5971, 10, -4 },
              { 38704, 10, -4 },
              { -26213, 10, -4 },
              { -9486, 10, -4 },
              { 37927, 10, -4 },
              { 23193, 10, -4 },
              { 39134, 10, -4 },
              { 11466, 10, -4 },
              { 26306, 10, -4 },
              { 24913, 10, -4 }
            },
            y {
              { -222, 10, -4 },
              { 17796, 10, -4 },
              { 4181, 10, -4 },
              { -26172, 10, -4 },
              { -23173, 10, -4 },
              { -25871, 10, -4 },
              { -3183, 10, -4 },
              { -32311, 10, -4 },
              { -36867, 10, -4 },
              { -9676, 10, -4 },
              { -10079, 10, -4 },
              { -21365, 10, -4 },
              { 14005, 10, -4 },
              { 10412, 10, -4 },
              { -8225, 10, -4 },
              { -1337, 10, -4 },
              { 9259, 10, -4 },
              { 2371, 10, -4 },
              { 27383, 10, -4 },
              { 20587, 10, -4 },
              { 11113, 10, -4 },
              { 37257, 10, -4 },
              { 33925, 10, -4 },
              { 15319, 10, -4 },
              { -5128, 10, -4 },
              { -41043, 10, -4 },
              { -27618, 10, -4 },
              { -41825, 10, -4 },
              { -44047, 10, -4 },
              { -27471, 10, -4 },
              { -21048, 10, -4 },
              { -15395, 10, -4 },
              { -3144, 10, -4 },
              { 30058, 10, -4 },
              { 18094, 10, -4 },
              { 19373, 10, -4 },
              { 47673, 10, -4 },
              { 41738, 10, -4 },
              { 5668, 10, -4 },
              { 16328, 10, -4 },
              { 23046, 10, -4 },
              { -4723, 10, -4 },
              { -1526, 10, -3 },
              { -2112, 10, -4 }
            },
            z {
              { 10849, 10, -4 },
              { -15794, 10, -4 },
              { 29319, 10, -4 },
              { -18143, 10, -4 },
              { 111, 10, -4 },
              { 1685, 10, -4 },
              { -7283, 10, -4 },
              { -843, 10, -3 },
              { -1443, 10, -4 },
              { 268, 10, -4 },
              { -2235, 10, -4 },
              { -7061, 10, -4 },
              { 5026, 10, -4 },
              { -4668, 10, -4 },
              { 11445, 10, -4 },
              { -11388, 10, -4 },
              { -6863, 10, -4 },
              { 15971, 10, -4 },
              { 8768, 10, -4 },
              { -1082, 10, -3 },
              { 6817, 10, -4 },
              { 2526, 10, -4 },
              { -7144, 10, -4 },
              { -29628, 10, -4 },
              { 38118, 10, -4 },
              { -10524, 10, -4 },
              { -1808, 10, -3 },
              { 8027, 10, -4 },
              { -7761, 10, -4 },
              { 642, 10, -3 },
              { 10437, 10, -4 },
              { 1831, 10, -3 },
              { -21912, 10, -4 },
              { 16311, 10, -4 },
              { -18378, 10, -4 },
              { 10344, 10, -4 },
              { 5277, 10, -4 },
              { -11889, 10, -4 },
              { -32791, 10, -4 },
              { -32064, 10, -4 },
              { -35286, 10, -4 },
              { 373, 10, -2 },
              { 36735, 10, -4 },
              { 48336, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "0350F15900000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 724214, 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 { 45744, 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 {
                  "10165383 225 17986418661743705409",
                  "10369192 42 16483308412198391232",
                  "10498660 4 18339082712859027871",
                  "1100329 8 17834128811433518735",
                  "12156800 1 15256728329700965099",
                  "12173636 292 18268991995158492893",
                  "12553582 1 18267028447779424215",
                  "12788726 201 18334859480497091547",
                  "128993 33 18059295357584750125",
                  "13009979 54 17898545795895631450",
                  "13642711 20 14903136523122890928",
                  "13965767 371 18042959866297803748",
                  "14081887 123 18270954756209366857",
                  "14713325 29 18048629146124717198",
                  "14787075 74 16738916299221825434",
                  "14955137 171 17689188967935218987",
                  "151778 21 17835826113383219905",
                  "161222 619 17056367219569386689",
                  "17921350 177 16882447238717562084",
                  "18981168 100 18058438808062181737",
                  "19930381 70 14234624880521311764",
                  "20715895 44 17680676295810055461",
                  "22149856 69 18124878959637238609",
                  "23419403 2 15890760202625271346",
                  "23559900 14 17832992646454514549",
                  "238 59 17690262830186465853",
                  "238918 7 15950725380334206412",
                  "350125 39 18268156348888176367",
                  "3524813 1 17630609144111514546",
                  "3797600 57 17896050990826358592",
                  "5252454 2 18130239146633690411",
                  "6287921 2 18192174619177599901",
                  "7097593 13 17606384467709953336",
                  "7808743 9 18341060699849333140"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 48579, 10, -2 },
                  { 688, 10, -2 },
                  { 451, 10, -2 },
                  { 254, 10, -2 },
                  { 0, 10, 0 },
                  { 114, 10, -2 },
                  { -193, 10, -2 },
                  { -357, 10, -2 },
                  { -73, 10, -2 },
                  { -379, 10, -2 },
                  { 167, 10, -2 },
                  { 386, 10, -2 },
                  { -39, 10, -2 },
                  { -128, 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 { 1029378, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2737, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              172,
              36,
              158,
              146,
              222,
              281,
              127,
              272,
              110,
              225,
              254,
              216,
              214,
              184,
              175,
              182,
              150,
              115,
              23,
              258,
              197,
              212,
              97,
              195,
              141,
              283,
              196,
              171,
              42,
              40,
              88,
              103,
              259,
              143,
              237,
              44,
              105,
              276,
              185,
              274,
              221,
              149,
              72,
              123,
              206,
              235,
              261,
              227,
              99,
              144,
              246,
              101,
              217,
              229,
              264,
              165,
              219,
              7,
              190,
              215,
              142,
              242,
              77,
              251,
              100,
              31,
              148,
              79,
              234,
              1,
              131,
              35,
              230,
              108,
              59,
              177,
              39,
              8,
              226,
              75,
              224,
              180,
              156,
              68,
              162,
              204,
              106,
              268,
              21,
              253,
              98,
              280,
              249,
              30,
              155,
              82,
              186,
              270,
              210,
              52,
              240,
              47,
              29,
              117,
              83,
              244,
              136,
              241,
              201,
              267,
              160,
              151,
              194,
              46,
              84,
              236,
              41,
              112,
              245,
              198,
              147,
              192,
              137,
              282,
              145,
              243,
              12,
              228,
              26,
              247,
              220,
              218,
              140,
              45,
              173,
              176,
              271,
              27,
              203,
              200,
              152,
              3,
              257,
              109,
              208,
              121,
              34,
              71,
              78,
              211,
              161,
              87,
              193,
              104,
              135,
              124,
              188,
              130,
              153,
              48,
              248,
              20,
              134,
              209,
              129,
              18,
              238,
              67,
              102,
              213,
              93,
              76,
              265,
              13,
              178,
              159,
              6,
              239,
              231,
              114,
              33,
              51,
              132,
              279,
              266,
              85,
              81,
              174,
              154,
              179,
              255,
              113,
              125,
              119,
              92,
              16,
              60,
              232,
              9,
              202,
              66,
              191,
              138,
              25,
              223,
              73,
              233,
              49,
              38,
              89,
              167,
              64,
              95,
              96,
              187,
              107,
              58,
              207,
              205,
              120,
              24,
              63,
              62,
              181,
              166,
              53,
              273,
              65,
              275,
              199,
              43,
              10,
              14,
              80,
              163,
              170,
              70,
              157,
              118,
              122,
              15,
              169,
              189,
              164,
              256,
              133,
              168,
              56,
              260,
              126,
              128,
              262,
              11,
              183,
              17,
              263,
              50,
              54,
              69,
              94,
              252,
              57,
              139,
              90,
              111,
              74,
              55,
              116,
              269,
              37,
              4,
              277,
              5,
              19,
              61,
              91,
              250,
              86,
              278,
              32,
              28,
              22
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.08",
          "10 0.46",
          "11 0.09",
          "12 0.54",
          "13 0.04",
          "14 0.23",
          "15 -0.15",
          "16 -0.15",
          "17 0.08",
          "18 0.08",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.28",
          "25 0.28",
          "3 -0.36",
          "30 0.4",
          "31 0.37",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "4 -0.57",
          "5 -0.85",
          "6 -0.73",
          "7 -0.57",
          "8 0.37",
          "9 0.3"
        }
      },
      {
        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 { 8, 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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 donor",
          "3 5 7 10 cation",
          "5 1 7 10 13 14 rings",
          "6 11 15 16 17 18 21 rings",
          "6 13 14 19 20 22 23 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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 4
    }
  }
}