PC-Compounds ::= {
  {
    id {
      id cid 33023
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14
      },
      aid2 {
        5,
        7,
        6,
        8,
        10,
        14,
        11,
        33,
        6,
        9,
        15,
        16,
        17,
        11,
        12,
        18,
        10,
        13,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        34,
        35,
        36
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 9,
        below 15,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 1,
        top 11,
        bottom 12,
        below 18,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 10,
        bottom 13,
        below 19,
        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
        },
        conformers {
          {
            x {
              { -17676, 10, -4 },
              { 882, 10, -3 },
              { 26683, 10, -4 },
              { -11212, 10, -4 },
              { -14086, 10, -4 },
              { -1976, 10, -4 },
              { -2687, 10, -3 },
              { 20368, 10, -4 },
              { -1103, 10, -3 },
              { 31315, 10, -4 },
              { -24496, 10, -4 },
              { -41042, 10, -4 },
              { 24618, 10, -4 },
              { 36584, 10, -4 },
              { -22312, 10, -4 },
              { 399, 10, -4 },
              { -4211, 10, -4 },
              { -25183, 10, -4 },
              { 17966, 10, -4 },
              { -19984, 10, -4 },
              { -773, 10, -3 },
              { -3354, 10, -4 },
              { 33647, 10, -4 },
              { 40389, 10, -4 },
              { -31474, 10, -4 },
              { -25404, 10, -4 },
              { -42759, 10, -4 },
              { -42869, 10, -4 },
              { -4843, 10, -3 },
              { 18298, 10, -4 },
              { 34831, 10, -4 },
              { 24236, 10, -4 },
              { -104, 10, -2 },
              { 45515, 10, -4 },
              { 32506, 10, -4 },
              { 39186, 10, -4 }
            },
            y {
              { 683, 10, -4 },
              { 7232, 10, -4 },
              { -13644, 10, -4 },
              { -22171, 10, -4 },
              { 1398, 10, -3 },
              { 13443, 10, -4 },
              { -4802, 10, -4 },
              { 6278, 10, -4 },
              { 21688, 10, -4 },
              { -744, 10, -4 },
              { -19827, 10, -4 },
              { -1639, 10, -4 },
              { 2028, 10, -3 },
              { -20756, 10, -4 },
              { 19152, 10, -4 },
              { 23752, 10, -4 },
              { 771, 10, -3 },
              { -578, 10, -4 },
              { 189, 10, -4 },
              { 22217, 10, -4 },
              { 31891, 10, -4 },
              { 16688, 10, -4 },
              { 4973, 10, -4 },
              { -1731, 10, -4 },
              { -24701, 10, -4 },
              { -24497, 10, -4 },
              { 9162, 10, -4 },
              { -5517, 10, -4 },
              { -5994, 10, -4 },
              { 24264, 10, -4 },
              { 20216, 10, -4 },
              { 27294, 10, -4 },
              { -18219, 10, -4 },
              { -22283, 10, -4 },
              { -30532, 10, -4 },
              { -154, 10, -2 }
            },
            z {
              { -6216, 10, -4 },
              { -466, 10, -4 },
              { -4036, 10, -4 },
              { 8569, 10, -4 },
              { -2793, 10, -4 },
              { 6432, 10, -4 },
              { 3215, 10, -4 },
              { 7746, 10, -4 },
              { -15546, 10, -4 },
              { -186, 10, -4 },
              { 4019, 10, -4 },
              { -1316, 10, -4 },
              { 11904, 10, -4 },
              { -11324, 10, -4 },
              { 2305, 10, -4 },
              { 921, 10, -3 },
              { 15495, 10, -4 },
              { 13204, 10, -4 },
              { 16554, 10, -4 },
              { -21839, 10, -4 },
              { -13369, 10, -4 },
              { -21552, 10, -4 },
              { -9252, 10, -4 },
              { 5883, 10, -4 },
              { 10898, 10, -4 },
              { -584, 10, -3 },
              { -177, 10, -3 },
              { -114, 10, -2 },
              { 5484, 10, -4 },
              { 19906, 10, -4 },
              { 1587, 10, -3 },
              { 3496, 10, -4 },
              { 17417, 10, -4 },
              { -5187, 10, -4 },
              { -14031, 10, -4 },
              { -20506, 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 "000080FF00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 345043, 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 { 25386, 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 {
                  "107287 299 18128815425168282104",
                  "11322862 65 18263359183993199381",
                  "13544592 145 18410570652636806629",
                  "14251745 187 18409169917794032482",
                  "14252887 29 18336830921724909025",
                  "15375358 24 18266164201116428217",
                  "15415430 2 18260836981264690531",
                  "17834074 16 18412548721236349866",
                  "18380122 1 18265880535870264672",
                  "19766037 51 18269855184536652838",
                  "20201158 50 18341893017256023898",
                  "20645476 183 16370729240167033491",
                  "20645477 70 18272923942758760391",
                  "20693207 138 18340492175392138132",
                  "20711983 138 18342184366478313273",
                  "20871998 22 18263083369751632033",
                  "20871999 31 18263652757908477300",
                  "22721475 48 18410294743673837546",
                  "22802520 49 18410296938386548594",
                  "23526113 38 17982985917765016392",
                  "23557571 272 18187358818710338028",
                  "23559900 14 18411695526125866096",
                  "2748010 2 18262797500944438299",
                  "449060 23 18188204402969825177",
                  "539174 4 14188459110090424414",
                  "58051976 378 18334572499304079948",
                  "598444 67 18337392639007047767",
                  "7364860 26 17685781624329198253",
                  "81228 2 18186796985321741417",
                  "8809292 202 18339929190878595854",
                  "9709674 26 18341046406118966331"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 26464, 10, -2 },
                  { 646, 10, -2 },
                  { 266, 10, -2 },
                  { 116, 10, -2 },
                  { 57, 10, -2 },
                  { 52, 10, -2 },
                  { 22, 10, -2 },
                  { 303, 10, -2 },
                  { 53, 10, -2 },
                  { 75, 10, -2 },
                  { 18, 10, -2 },
                  { 32, 10, -2 },
                  { -35, 10, -2 },
                  { 191, 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 { 488227, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1692, 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 {
              2,
              145,
              376,
              238,
              206,
              76,
              258,
              348,
              323,
              337,
              73,
              257,
              340,
              218,
              33,
              313,
              230,
              302,
              50,
              163,
              240,
              357,
              106,
              242,
              43,
              288,
              217,
              335,
              211,
              270,
              19,
              88,
              108,
              244,
              221,
              261,
              99,
              68,
              226,
              264,
              325,
              182,
              173,
              123,
              279,
              300,
              29,
              51,
              220,
              126,
              84,
              297,
              92,
              263,
              246,
              232,
              366,
              189,
              5,
              345,
              290,
              115,
              107,
              295,
              155,
              79,
              352,
              37,
              38,
              91,
              129,
              24,
              241,
              283,
              371,
              346,
              276,
              249,
              291,
              167,
              56,
              336,
              229,
              247,
              52,
              153,
              31,
              77,
              62,
              268,
              312,
              128,
              174,
              358,
              304,
              373,
              103,
              150,
              191,
              235,
              231,
              86,
              156,
              213,
              70,
              74,
              143,
              44,
              319,
              166,
              183,
              310,
              301,
              303,
              266,
              96,
              332,
              47,
              8,
              354,
              89,
              170,
              227,
              15,
              26,
              272,
              286,
              251,
              176,
              109,
              80,
              113,
              331,
              25,
              97,
              131,
              333,
              344,
              203,
              260,
              202,
              255,
              137,
              10,
              329,
              296,
              154,
              147,
              98,
              146,
              309,
              13,
              359,
              110,
              200,
              228,
              181,
              104,
              367,
              254,
              326,
              122,
              118,
              343,
              320,
              262,
              205,
              48,
              178,
              224,
              216,
              49,
              78,
              199,
              59,
              162,
              148,
              338,
              214,
              245,
              135,
              349,
              139,
              64,
              210,
              141,
              223,
              285,
              39,
              362,
              307,
              179,
              85,
              233,
              160,
              253,
              364,
              195,
              75,
              112,
              32,
              188,
              142,
              20,
              274,
              315,
              93,
              41,
              330,
              287,
              360,
              347,
              317,
              55,
              355,
              127,
              278,
              212,
              4,
              328,
              363,
              71,
              36,
              267,
              180,
              314,
              299,
              365,
              185,
              120,
              35,
              306,
              12,
              117,
              342,
              138,
              17,
              370,
              350,
              168,
              282,
              175,
              225,
              134,
              87,
              45,
              341,
              63,
              42,
              207,
              316,
              159,
              243,
              22,
              311,
              133,
              82,
              105,
              368,
              298,
              277,
              11,
              236,
              124,
              149,
              234,
              21,
              3,
              16,
              239,
              100,
              46,
              186,
              292,
              377,
              144,
              256,
              187,
              157,
              57,
              305,
              102,
              281,
              273,
              193,
              209,
              374,
              269,
              321,
              101,
              114,
              372,
              378,
              201,
              318,
              67,
              1,
              204,
              94,
              9,
              219,
              83,
              136,
              66,
              271,
              72,
              28,
              152,
              111,
              208,
              190,
              169,
              334,
              30,
              280,
              18,
              289,
              294,
              95,
              198,
              58,
              215,
              7,
              324,
              322,
              259,
              165,
              158,
              196,
              222,
              275,
              130,
              6,
              81,
              375,
              293,
              284,
              140,
              23,
              132,
              90,
              171,
              356,
              177,
              197,
              27,
              65,
              339,
              237,
              250,
              164,
              61,
              69,
              308,
              151,
              161,
              248,
              192,
              54,
              351,
              194,
              53,
              172,
              265,
              361,
              369,
              60,
              121,
              184,
              34,
              252,
              116,
              119,
              14,
              40,
              353,
              125,
              327
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "12",
          "1 -0.56",
          "10 0.28",
          "11 0.28",
          "14 0.28",
          "2 -0.56",
          "3 -0.56",
          "33 0.4",
          "4 -0.68",
          "5 0.28",
          "6 0.28",
          "7 0.28",
          "8 0.28"
        }
      },
      {
        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 {
          "5",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor"
        }
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}