PC-Compounds ::= {
  {
    id {
      id cid 5280398
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        13,
        13
      },
      aid2 {
        8,
        10,
        12,
        21,
        12,
        14,
        22,
        14,
        8,
        10,
        15,
        16,
        9,
        12,
        17,
        18,
        11,
        13,
        19,
        14,
        20
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 11,
        ltop 10,
        lbottom 19,
        right 13,
        rtop 20,
        rbottom 14,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -17664, 10, -4 },
              { 5654, 10, -4 },
              { -53763, 10, -4 },
              { -44465, 10, -4 },
              { 54237, 10, -4 },
              { 47055, 10, -4 },
              { -4417, 10, -4 },
              { -17516, 10, -4 },
              { -3013, 10, -3 },
              { 7171, 10, -4 },
              { 20662, 10, -4 },
              { -43189, 10, -4 },
              { 31564, 10, -4 },
              { 44801, 10, -4 },
              { -2267, 10, -4 },
              { -5609, 10, -4 },
              { -29426, 10, -4 },
              { -30357, 10, -4 },
              { 21175, 10, -4 },
              { 31088, 10, -4 },
              { -62301, 10, -4 },
              { 63264, 10, -4 }
            },
            y {
              { 9542, 10, -4 },
              { 12784, 10, -4 },
              { -8115, 10, -4 },
              { 9622, 10, -4 },
              { 7466, 10, -4 },
              { -13002, 10, -4 },
              { -7895, 10, -4 },
              { -928, 10, -4 },
              { -788, 10, -3 },
              { 1503, 10, -4 },
              { -3874, 10, -4 },
              { -1013, 10, -4 },
              { 3669, 10, -4 },
              { -1879, 10, -4 },
              { -1453, 10, -3 },
              { -13958, 10, -4 },
              { -8855, 10, -4 },
              { -17801, 10, -4 },
              { -13987, 10, -4 },
              { 13781, 10, -4 },
              { -3688, 10, -4 },
              { 4266, 10, -4 }
            },
            z {
              { 8349, 10, -4 },
              { -8243, 10, -4 },
              { -4501, 10, -4 },
              { 6149, 10, -4 },
              { -1214, 10, -4 },
              { 5861, 10, -4 },
              { -1162, 10, -4 },
              { 1889, 10, -4 },
              { -2886, 10, -4 },
              { -3626, 10, -4 },
              { -237, 10, -4 },
              { 255, 10, -4 },
              { -2033, 10, -4 },
              { 1399, 10, -4 },
              { 7279, 10, -4 },
              { -10206, 10, -4 },
              { -13773, 10, -4 },
              { 1748, 10, -4 },
              { 3643, 10, -4 },
              { -5922, 10, -4 },
              { -257, 10, -3 },
              { 907, 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 "0050928E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 178502, 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 { 51147, 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 {
                  "11287383 113 12895064145805488550",
                  "11401426 45 18410292519070623791",
                  "12236239 1 18410572881677340883",
                  "124424 183 17168147853667651717",
                  "12815109 37 18040714779290479676",
                  "13081056 2 12247681565327713618",
                  "13533116 47 18412260602251739922",
                  "13690532 89 18334012795892045743",
                  "14123238 8 18341895198956796991",
                  "1420 363 13398632779214399983",
                  "17834072 33 18342455980273480724",
                  "17834076 25 18131351920740745886",
                  "200 152 18412823594916930823",
                  "20645477 70 17749664096328071994",
                  "20767249 13 18410009940166128655",
                  "22485316 2 17967812764870783066",
                  "23402539 116 17988920063887915069",
                  "23557571 272 16128109883184565888",
                  "265663 24 18342175565890136383",
                  "366044 4 18410292527386829875",
                  "4047638 21 12175618486938119910",
                  "42 15 18408886217976529578",
                  "42788 4 18343302574093492822",
                  "5374978 207 18114455717742361064"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 2529, 10, -1 },
                  { 1196, 10, -2 },
                  { 107, 10, -2 },
                  { 73, 10, -2 },
                  { 157, 10, -2 },
                  { 3, 10, -2 },
                  { 1, 10, -2 },
                  { -91, 10, -2 },
                  { 71, 10, -2 },
                  { 5, 10, -2 },
                  { 2, 10, -2 },
                  { -1, 10, -1 },
                  { 6, 10, -2 },
                  { -71, 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 { 49931, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1482, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              198,
              135,
              162,
              220,
              234,
              2,
              131,
              103,
              40,
              140,
              42,
              89,
              193,
              187,
              37,
              218,
              169,
              41,
              124,
              149,
              35,
              156,
              4,
              182,
              116,
              210,
              188,
              68,
              128,
              179,
              23,
              20,
              200,
              226,
              212,
              58,
              80,
              209,
              96,
              231,
              137,
              113,
              76,
              19,
              191,
              51,
              175,
              196,
              24,
              163,
              181,
              77,
              173,
              183,
              232,
              118,
              29,
              171,
              33,
              197,
              150,
              160,
              192,
              102,
              136,
              129,
              206,
              208,
              91,
              34,
              153,
              105,
              202,
              56,
              216,
              133,
              117,
              176,
              221,
              185,
              120,
              126,
              186,
              9,
              46,
              204,
              158,
              59,
              31,
              30,
              138,
              111,
              114,
              60,
              184,
              81,
              152,
              119,
              143,
              110,
              134,
              127,
              236,
              88,
              223,
              195,
              168,
              28,
              36,
              90,
              104,
              72,
              122,
              100,
              78,
              69,
              27,
              211,
              53,
              214,
              108,
              228,
              164,
              87,
              174,
              70,
              139,
              67,
              25,
              97,
              32,
              54,
              130,
              43,
              11,
              125,
              86,
              194,
              62,
              3,
              199,
              73,
              201,
              148,
              92,
              227,
              15,
              205,
              64,
              47,
              65,
              123,
              142,
              75,
              79,
              98,
              109,
              161,
              203,
              50,
              13,
              180,
              26,
              48,
              165,
              18,
              189,
              154,
              39,
              10,
              230,
              224,
              52,
              172,
              12,
              99,
              115,
              215,
              107,
              21,
              132,
              44,
              222,
              82,
              178,
              5,
              7,
              121,
              106,
              151,
              74,
              55,
              83,
              94,
              177,
              85,
              49,
              207,
              71,
              66,
              145,
              141,
              38,
              166,
              84,
              61,
              235,
              57,
              17,
              233,
              95,
              22,
              147,
              101,
              16,
              157,
              190,
              167,
              14,
              225,
              159,
              112,
              155,
              6,
              93,
              45,
              229,
              63,
              170,
              146,
              144,
              217,
              8,
              219,
              213
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "18",
          "1 -0.57",
          "10 0.49",
          "11 -0.14",
          "12 0.66",
          "13 -0.14",
          "14 0.71",
          "19 0.15",
          "2 -0.57",
          "20 0.15",
          "21 0.5",
          "22 0.5",
          "3 -0.65",
          "4 -0.57",
          "5 -0.65",
          "6 -0.57",
          "7 0.12",
          "8 0.45",
          "9 0.12"
        }
      },
      {
        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 { 6, 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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 anion",
          "1 9 anion",
          "3 3 4 12 anion",
          "3 5 6 14 anion"
        }
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 8
    }
  }
}