PC-Compounds ::= {
  {
    id {
      id cid 10360398
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        24,
        24,
        24,
        25,
        25,
        25
      },
      aid2 {
        5,
        6,
        7,
        33,
        23,
        25,
        23,
        6,
        7,
        26,
        8,
        27,
        9,
        28,
        10,
        29,
        30,
        11,
        31,
        12,
        32,
        13,
        34,
        14,
        35,
        15,
        36,
        37,
        16,
        38,
        39,
        17,
        40,
        20,
        41,
        18,
        42,
        19,
        43,
        44,
        21,
        45,
        46,
        22,
        47,
        23,
        48,
        49,
        24,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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 7,
        bottom 6,
        below 26,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 1,
        top 8,
        bottom 5,
        below 27,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 2,
        top 9,
        bottom 5,
        below 28,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 9,
        ltop 7,
        lbottom 31,
        right 11,
        rtop 13,
        rbottom 34,
        parity same,
        type planar
      },
      planar {
        left 10,
        ltop 8,
        lbottom 32,
        right 12,
        rtop 14,
        rbottom 35,
        parity same,
        type planar
      },
      planar {
        left 15,
        ltop 13,
        lbottom 40,
        right 17,
        rtop 18,
        rbottom 42,
        parity same,
        type planar
      },
      planar {
        left 16,
        ltop 14,
        lbottom 41,
        right 20,
        rtop 22,
        rbottom 47,
        parity same,
        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,
          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
        },
        conformers {
          {
            x {
              { -1848, 10, -4 },
              { -27923, 10, -4 },
              { 11063, 10, -4 },
              { 11764, 10, -4 },
              { -9588, 10, -4 },
              { 2862, 10, -4 },
              { -23189, 10, -4 },
              { 15643, 10, -4 },
              { -33485, 10, -4 },
              { 27857, 10, -4 },
              { -36228, 10, -4 },
              { 35497, 10, -4 },
              { -29354, 10, -4 },
              { 32858, 10, -4 },
              { -36014, 10, -4 },
              { 38431, 10, -4 },
              { -3144, 10, -3 },
              { -19089, 10, -4 },
              { -8659, 10, -4 },
              { 31312, 10, -4 },
              { -3708, 10, -4 },
              { 16897, 10, -4 },
              { 7131, 10, -4 },
              { 7652, 10, -4 },
              { 21558, 10, -4 },
              { -9389, 10, -4 },
              { 18, 10, -2 },
              { -22385, 10, -4 },
              { 17047, 10, -4 },
              { 14999, 10, -4 },
              { -38919, 10, -4 },
              { 30571, 10, -4 },
              { -36347, 10, -4 },
              { -43903, 10, -4 },
              { 44304, 10, -4 },
              { -29864, 10, -4 },
              { -18766, 10, -4 },
              { 22286, 10, -4 },
              { 37982, 10, -4 },
              { -45166, 10, -4 },
              { 48866, 10, -4 },
              { -36983, 10, -4 },
              { -21965, 10, -4 },
              { -14554, 10, -4 },
              { -12799, 10, -4 },
              { -167, 10, -4 },
              { 36129, 10, -4 },
              { -11968, 10, -4 },
              { 259, 10, -4 },
              { 14583, 10, -4 },
              { 1505, 10, -3 },
              { 954, 10, -3 },
              { -2786, 10, -4 },
              { 8902, 10, -4 },
              { 23614, 10, -4 },
              { 30645, 10, -4 },
              { 18442, 10, -4 }
            },
            y {
              { 17656, 10, -4 },
              { 22369, 10, -4 },
              { -19147, 10, -4 },
              { -39676, 10, -4 },
              { 24233, 10, -4 },
              { 16559, 10, -4 },
              { 1829, 10, -3 },
              { 23555, 10, -4 },
              { 22464, 10, -4 },
              { 14686, 10, -4 },
              { 15516, 10, -4 },
              { 12304, 10, -4 },
              { 2709, 10, -4 },
              { 18186, 10, -4 },
              { -9171, 10, -4 },
              { 9558, 10, -4 },
              { -21733, 10, -4 },
              { -25474, 10, -4 },
              { -31971, 10, -4 },
              { 218, 10, -4 },
              { -22431, 10, -4 },
              { -2768, 10, -4 },
              { -28424, 10, -4 },
              { 5774, 10, -4 },
              { -23283, 10, -4 },
              { 35049, 10, -4 },
              { 7132, 10, -4 },
              { 7379, 10, -4 },
              { 31989, 10, -4 },
              { 28175, 10, -4 },
              { 3171, 10, -3 },
              { 10077, 10, -4 },
              { 17791, 10, -4 },
              { 19247, 10, -4 },
              { 605, 10, -3 },
              { 1808, 10, -4 },
              { 3011, 10, -4 },
              { 2031, 10, -3 },
              { 27874, 10, -4 },
              { -763, 10, -3 },
              { 1098, 10, -3 },
              { -29755, 10, -4 },
              { -32703, 10, -4 },
              { -17036, 10, -4 },
              { -41025, 10, -4 },
              { -3525, 10, -3 },
              { -5513, 10, -4 },
              { -19671, 10, -4 },
              { -13344, 10, -4 },
              { -1357, 10, -4 },
              { -13372, 10, -4 },
              { 4164, 10, -4 },
              { 3176, 10, -4 },
              { 16447, 10, -4 },
              { -15071, 10, -4 },
              { -25427, 10, -4 },
              { -32041, 10, -4 }
            },
            z {
              { -967, 10, -4 },
              { 24287, 10, -4 },
              { 21899, 10, -4 },
              { 11403, 10, -4 },
              { 9147, 10, -4 },
              { 12528, 10, -4 },
              { 11441, 10, -4 },
              { 15176, 10, -4 },
              { 132, 10, -3 },
              { 15247, 10, -4 },
              { -9825, 10, -4 },
              { 4481, 10, -4 },
              { -13571, 10, -4 },
              { -9073, 10, -4 },
              { -7267, 10, -4 },
              { -20017, 10, -4 },
              { -8367, 10, -4 },
              { -16041, 10, -4 },
              { -6888, 10, -4 },
              { -265, 10, -2 },
              { 3988, 10, -4 },
              { -23624, 10, -4 },
              { 12674, 10, -4 },
              { -32159, 10, -4 },
              { 30709, 10, -4 },
              { 9455, 10, -4 },
              { 17719, 10, -4 },
              { 11966, 10, -4 },
              { 8298, 10, -4 },
              { 25114, 10, -4 },
              { 3112, 10, -4 },
              { 2471, 10, -3 },
              { 25938, 10, -4 },
              { -16558, 10, -4 },
              { 5772, 10, -4 },
              { -24494, 10, -4 },
              { -10936, 10, -4 },
              { -10766, 10, -4 },
              { -9678, 10, -4 },
              { -1589, 10, -4 },
              { -22715, 10, -4 },
              { -3565, 10, -4 },
              { -23771, 10, -4 },
              { -21313, 10, -4 },
              { -2267, 10, -4 },
              { -13016, 10, -4 },
              { -34376, 10, -4 },
              { 10637, 10, -4 },
              { -608, 10, -4 },
              { -13038, 10, -4 },
              { -25713, 10, -4 },
              { -42828, 10, -4 },
              { -30196, 10, -4 },
              { -3008, 10, -3 },
              { 37626, 10, -4 },
              { 25005, 10, -4 },
              { 36479, 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 "009E164E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 236076, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 30446, 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 {
                  "10708813 3 18188471524192245318",
                  "11112662 9 15333428989307213864",
                  "11828532 37 17616238626243139615",
                  "121448 382 18336836393318396292",
                  "12156800 1 18060130995413078390",
                  "133893 2 17749382599280165939",
                  "13642711 20 15241659741992005278",
                  "14202776 33 16027621873839269158",
                  "14251757 17 17846509161389074710",
                  "14251757 5 17830456446485090528",
                  "18336668 15 17972011679570994794",
                  "20397935 3 17323796046434276918",
                  "20600515 1 17468734734481411112",
                  "20905425 154 17984114205842136403",
                  "27425 322 18338534017781690709",
                  "35225 105 18043826491570497106",
                  "469060 322 17751946815499979459",
                  "5282940 2 18335970978751103339",
                  "539174 4 17970881467253391910",
                  "58250162 1 17338446579249704671"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 49101, 10, -2 },
                  { 652, 10, -2 },
                  { 452, 10, -2 },
                  { 324, 10, -2 },
                  { 1, 10, -1 },
                  { 301, 10, -2 },
                  { -45, 10, -2 },
                  { -273, 10, -2 },
                  { -255, 10, -2 },
                  { 177, 10, -2 },
                  { 279, 10, -2 },
                  { -267, 10, -2 },
                  { 8, 10, -1 },
                  { -175, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 950069, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2967, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              127,
              63,
              88,
              136,
              185,
              62,
              115,
              3,
              147,
              43,
              137,
              145,
              82,
              28,
              49,
              149,
              96,
              90,
              6,
              131,
              104,
              33,
              14,
              184,
              181,
              22,
              114,
              93,
              87,
              42,
              160,
              34,
              183,
              2,
              161,
              37,
              103,
              125,
              99,
              154,
              102,
              157,
              97,
              158,
              85,
              176,
              64,
              9,
              32,
              56,
              166,
              60,
              150,
              177,
              129,
              168,
              132,
              139,
              52,
              21,
              83,
              172,
              124,
              81,
              106,
              107,
              76,
              163,
              142,
              16,
              173,
              110,
              4,
              140,
              117,
              92,
              74,
              151,
              165,
              113,
              84,
              144,
              51,
              53,
              66,
              187,
              7,
              148,
              141,
              78,
              24,
              119,
              155,
              95,
              46,
              170,
              98,
              159,
              23,
              45,
              20,
              182,
              167,
              153,
              30,
              70,
              105,
              138,
              86,
              186,
              135,
              35,
              77,
              25,
              44,
              111,
              109,
              67,
              189,
              80,
              120,
              8,
              94,
              61,
              36,
              116,
              156,
              69,
              89,
              26,
              143,
              152,
              48,
              121,
              146,
              91,
              58,
              171,
              169,
              122,
              123,
              128,
              174,
              134,
              19,
              68,
              108,
              101,
              31,
              40,
              17,
              15,
              71,
              112,
              164,
              65,
              75,
              73,
              11,
              27,
              72,
              55,
              179,
              41,
              188,
              175,
              118,
              50,
              59,
              5,
              54,
              133,
              13,
              178,
              57,
              38,
              10,
              29,
              47,
              18,
              12,
              126,
              130,
              39,
              162,
              180,
              79,
              100
            }
          }
        }
      }
    },
    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 -0.3",
          "10 -0.29",
          "11 -0.29",
          "12 -0.29",
          "13 0.28",
          "14 0.28",
          "15 -0.29",
          "16 -0.29",
          "17 -0.29",
          "18 0.14",
          "2 -0.68",
          "20 -0.29",
          "21 0.06",
          "22 0.14",
          "23 0.66",
          "25 0.28",
          "26 0.1",
          "27 0.1",
          "3 -0.43",
          "31 0.15",
          "32 0.15",
          "33 0.4",
          "34 0.15",
          "35 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "47 0.15",
          "5 -0.05",
          "6 -0.05",
          "7 0.51",
          "8 0.23",
          "9 -0.29"
        }
      },
      {
        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 { 146, 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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 24 hydrophobe",
          "1 4 acceptor",
          "4 17 18 19 21 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 4,
      bond-chiral-def 4,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}