PC-Compounds ::= {
  {
    id {
      id cid 21601937
    },
    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 {
        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,
        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,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        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,
        41,
        21,
        42,
        23,
        43,
        44,
        19,
        20,
        45,
        46,
        21,
        47,
        48,
        22,
        49,
        50,
        51,
        24,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59
      },
      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,
        single,
        single,
        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,
        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 5,
        bottom 9,
        below 28,
        parity clockwise,
        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 16,
        ltop 14,
        lbottom 42,
        right 21,
        rtop 19,
        rbottom 51,
        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,
          58,
          59
        },
        conformers {
          {
            x {
              { 2089, 10, -4 },
              { 25878, 10, -4 },
              { 43092, 10, -4 },
              { 32135, 10, -4 },
              { 2924, 10, -4 },
              { -6588, 10, -4 },
              { 15593, 10, -4 },
              { -21097, 10, -4 },
              { 14953, 10, -4 },
              { -2765, 10, -3 },
              { 18107, 10, -4 },
              { -38201, 10, -4 },
              { 22694, 10, -4 },
              { -45885, 10, -4 },
              { 37965, 10, -4 },
              { -46428, 10, -4 },
              { 43018, 10, -4 },
              { -3078, 10, -3 },
              { -26621, 10, -4 },
              { -19217, 10, -4 },
              { -37824, 10, -4 },
              { -23892, 10, -4 },
              { 38683, 10, -4 },
              { -12528, 10, -4 },
              { 3958, 10, -3 },
              { -795, 10, -4 },
              { -4609, 10, -4 },
              { 19056, 10, -4 },
              { -22276, 10, -4 },
              { -26133, 10, -4 },
              { 11842, 10, -4 },
              { -23366, 10, -4 },
              { 3425, 10, -3 },
              { 17519, 10, -4 },
              { -41763, 10, -4 },
              { 18086, 10, -4 },
              { 18876, 10, -4 },
              { -42308, 10, -4 },
              { -56194, 10, -4 },
              { 42128, 10, -4 },
              { 41957, 10, -4 },
              { -54206, 10, -4 },
              { 53961, 10, -4 },
              { 39271, 10, -4 },
              { -34847, 10, -4 },
              { -38881, 10, -4 },
              { -1845, 10, -3 },
              { -22417, 10, -4 },
              { -15027, 10, -4 },
              { -11214, 10, -4 },
              { -38993, 10, -4 },
              { -31991, 10, -4 },
              { -27914, 10, -4 },
              { -16062, 10, -4 },
              { -8563, 10, -4 },
              { -4338, 10, -4 },
              { 43779, 10, -4 },
              { 28699, 10, -4 },
              { 43806, 10, -4 }
            },
            y {
              { -26507, 10, -4 },
              { -11839, 10, -4 },
              { -11526, 10, -4 },
              { -2889, 10, -4 },
              { -13837, 10, -4 },
              { -16167, 10, -4 },
              { -6529, 10, -4 },
              { -18733, 10, -4 },
              { 8311, 10, -4 },
              { -28152, 10, -4 },
              { 17781, 10, -4 },
              { -25608, 10, -4 },
              { 14825, 10, -4 },
              { -12751, 10, -4 },
              { 14372, 10, -4 },
              { -7706, 10, -4 },
              { 11872, 10, -4 },
              { 20258, 10, -4 },
              { 7407, 10, -4 },
              { 26919, 10, -4 },
              { 1293, 10, -4 },
              { 39512, 10, -4 },
              { -1516, 10, -4 },
              { 45995, 10, -4 },
              { -24783, 10, -4 },
              { -13196, 10, -4 },
              { -11722, 10, -4 },
              { -8692, 10, -4 },
              { -23079, 10, -4 },
              { -9045, 10, -4 },
              { 11402, 10, -4 },
              { -38149, 10, -4 },
              { -7526, 10, -4 },
              { 28217, 10, -4 },
              { -33768, 10, -4 },
              { 5766, 10, -4 },
              { 22887, 10, -4 },
              { -507, 10, -3 },
              { -14747, 10, -4 },
              { 23921, 10, -4 },
              { 6682, 10, -4 },
              { -1167, 10, -3 },
              { 12306, 10, -4 },
              { 19684, 10, -4 },
              { 27371, 10, -4 },
              { 18076, 10, -4 },
              { 9658, 10, -4 },
              { 288, 10, -4 },
              { 19811, 10, -4 },
              { 29465, 10, -4 },
              { 4501, 10, -4 },
              { 37007, 10, -4 },
              { 46719, 10, -4 },
              { 55025, 10, -4 },
              { 3917, 10, -3 },
              { 48833, 10, -4 },
              { -31799, 10, -4 },
              { -25939, 10, -4 },
              { -26966, 10, -4 }
            },
            z {
              { 15873, 10, -4 },
              { 28699, 10, -4 },
              { -12792, 10, -4 },
              { -31187, 10, -4 },
              { 22523, 10, -4 },
              { 11263, 10, -4 },
              { 20208, 10, -4 },
              { 13996, 10, -4 },
              { 22987, 10, -4 },
              { 4302, 10, -4 },
              { 14026, 10, -4 },
              { -3592, 10, -4 },
              { 42, 10, -4 },
              { -4545, 10, -4 },
              { -1298, 10, -4 },
              { -1866, 10, -3 },
              { -155, 10, -2 },
              { -8519, 10, -4 },
              { -15752, 10, -4 },
              { -989, 10, -4 },
              { -23653, 10, -4 },
              { 6317, 10, -4 },
              { -20933, 10, -4 },
              { 1406, 10, -3 },
              { -16877, 10, -4 },
              { 32661, 10, -4 },
              { 161, 10, -3 },
              { 10074, 10, -4 },
              { 24012, 10, -4 },
              { 14434, 10, -4 },
              { 32937, 10, -4 },
              { 3827, 10, -4 },
              { 26257, 10, -4 },
              { 16997, 10, -4 },
              { -9867, 10, -4 },
              { -4, 10, -1 },
              { -6367, 10, -4 },
              { 2329, 10, -4 },
              { -1343, 10, -4 },
              { 2163, 10, -4 },
              { 5435, 10, -4 },
              { -25135, 10, -4 },
              { -15835, 10, -4 },
              { -22213, 10, -4 },
              { -15826, 10, -4 },
              { -1453, 10, -4 },
              { -22724, 10, -4 },
              { -8616, 10, -4 },
              { 6238, 10, -4 },
              { -804, 10, -3 },
              { -33969, 10, -4 },
              { 13267, 10, -4 },
              { -898, 10, -4 },
              { 19135, 10, -4 },
              { 21646, 10, -4 },
              { 7373, 10, -4 },
              { -9621, 10, -4 },
              { -16984, 10, -4 },
              { -2673, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "01499E9100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 182305, 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 { 35523, 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 {
                  "10670039 82 17313939852489103486",
                  "11828532 37 17900255605217645083",
                  "12788726 201 18339068329536266753",
                  "14040221 310 18053137006866223756",
                  "14251757 17 18341338837815751262",
                  "14932702 115 17969197063243416405",
                  "15419009 47 17694786216607408294",
                  "20567600 9 16588013611457232766",
                  "21141583 151 18120086432214534729",
                  "21421861 104 13470399041252255010",
                  "4918855 1 18126024684399891587"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 49101, 10, -2 },
                  { 955, 10, -2 },
                  { 464, 10, -2 },
                  { 312, 10, -2 },
                  { 113, 10, -2 },
                  { 462, 10, -2 },
                  { -13, 10, -2 },
                  { -327, 10, -2 },
                  { -784, 10, -2 },
                  { -337, 10, -2 },
                  { 184, 10, -2 },
                  { 229, 10, -2 },
                  { -106, 10, -2 },
                  { 78, 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 { 941261, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2999, 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,
              158,
              164,
              259,
              208,
              49,
              63,
              57,
              145,
              70,
              131,
              140,
              207,
              243,
              240,
              8,
              219,
              286,
              159,
              282,
              200,
              45,
              195,
              32,
              194,
              28,
              83,
              156,
              136,
              24,
              215,
              274,
              43,
              50,
              153,
              39,
              82,
              203,
              54,
              2,
              33,
              220,
              181,
              86,
              252,
              116,
              276,
              16,
              177,
              129,
              149,
              201,
              212,
              7,
              17,
              124,
              262,
              127,
              64,
              225,
              270,
              226,
              141,
              228,
              189,
              183,
              258,
              211,
              272,
              138,
              239,
              199,
              206,
              285,
              227,
              110,
              66,
              233,
              146,
              218,
              69,
              80,
              139,
              9,
              105,
              287,
              137,
              271,
              71,
              234,
              107,
              68,
              97,
              15,
              232,
              99,
              221,
              95,
              260,
              132,
              115,
              74,
              67,
              246,
              264,
              204,
              123,
              169,
              98,
              155,
              143,
              278,
              280,
              84,
              196,
              241,
              237,
              18,
              168,
              236,
              62,
              27,
              263,
              173,
              19,
              51,
              34,
              120,
              133,
              104,
              187,
              172,
              11,
              12,
              182,
              167,
              117,
              55,
              130,
              251,
              89,
              268,
              175,
              52,
              91,
              165,
              119,
              190,
              223,
              73,
              178,
              46,
              210,
              273,
              31,
              114,
              222,
              118,
              209,
              238,
              36,
              26,
              281,
              108,
              122,
              92,
              81,
              6,
              121,
              193,
              144,
              176,
              151,
              147,
              261,
              230,
              202,
              224,
              126,
              231,
              171,
              75,
              198,
              35,
              157,
              77,
              61,
              161,
              253,
              60,
              30,
              56,
              88,
              94,
              135,
              205,
              242,
              216,
              76,
              96,
              245,
              85,
              150,
              87,
              65,
              112,
              142,
              20,
              244,
              229,
              191,
              111,
              79,
              197,
              265,
              166,
              21,
              101,
              249,
              214,
              213,
              113,
              58,
              25,
              134,
              59,
              22,
              284,
              14,
              109,
              37,
              266,
              106,
              90,
              42,
              180,
              248,
              235,
              186,
              40,
              13,
              277,
              102,
              162,
              48,
              283,
              148,
              192,
              179,
              163,
              100,
              247,
              185,
              152,
              47,
              255,
              188,
              29,
              217,
              267,
              160,
              256,
              154,
              53,
              78,
              72,
              184,
              174,
              44,
              103,
              5,
              279,
              38,
              93,
              170,
              269,
              254,
              250,
              41,
              275,
              10,
              3,
              125,
              257,
              4,
              23,
              128
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "29",
          "1 -0.3",
          "10 -0.29",
          "11 -0.29",
          "12 -0.29",
          "13 0.14",
          "14 0.28",
          "16 -0.29",
          "17 0.06",
          "19 0.14",
          "2 -0.68",
          "21 -0.29",
          "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",
          "42 0.15",
          "5 -0.05",
          "51 0.15",
          "6 -0.05",
          "7 0.51",
          "8 0.23",
          "9 -0.29"
        }
      },
      {
        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 { 156, 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 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 24 hydrophobe",
          "1 4 acceptor",
          "4 11 13 15 17 hydrophobe",
          "5 18 19 20 21 22 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 3,
      bond-chiral-def 3,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}