PC-Compounds ::= {
  {
    id {
      id cid 54611221
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        9,
        14,
        8,
        36,
        10,
        22,
        16,
        45,
        14,
        22,
        8,
        9,
        11,
        27,
        10,
        28,
        12,
        29,
        13,
        30,
        14,
        19,
        15,
        31,
        18,
        20,
        16,
        21,
        17,
        32,
        18,
        33,
        34,
        35,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        23,
        24,
        25,
        46,
        47,
        48,
        26,
        49,
        50,
        51,
        52
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 9,
        bottom 11,
        below 27,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 7,
        bottom 10,
        below 28,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 1,
        top 7,
        bottom 12,
        below 29,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 3,
        top 8,
        bottom 13,
        below 30,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 4,
        top 15,
        bottom 17,
        below 32,
        parity any,
        type tetrahedral
      },
      planar {
        left 12,
        ltop 9,
        lbottom 31,
        right 15,
        rtop 21,
        rbottom 16,
        parity opposite,
        type planar
      },
      planar {
        left 13,
        ltop 10,
        lbottom 20,
        right 18,
        rtop 17,
        rbottom 35,
        parity same,
        type planar
      },
      planar {
        left 23,
        ltop 22,
        lbottom 24,
        right 25,
        rtop 26,
        rbottom 49,
        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
        },
        conformers {
          {
            x {
              { 36885, 10, -4 },
              { 1098, 10, -4 },
              { -20076, 10, -4 },
              { 2545, 10, -4 },
              { 51448, 10, -4 },
              { -20689, 10, -4 },
              { 18444, 10, -4 },
              { 3459, 10, -4 },
              { 22635, 10, -4 },
              { -6965, 10, -4 },
              { 28422, 10, -4 },
              { 1947, 10, -3 },
              { -5648, 10, -4 },
              { 40427, 10, -4 },
              { 11294, 10, -4 },
              { 5264, 10, -4 },
              { -7922, 10, -4 },
              { -5888, 10, -4 },
              { 27827, 10, -4 },
              { -4318, 10, -4 },
              { 6082, 10, -4 },
              { -25731, 10, -4 },
              { -39233, 10, -4 },
              { -4019, 10, -3 },
              { -49592, 10, -4 },
              { -49048, 10, -4 },
              { 21231, 10, -4 },
              { 1226, 10, -4 },
              { 18236, 10, -4 },
              { -6353, 10, -4 },
              { 22721, 10, -4 },
              { 12298, 10, -4 },
              { -13593, 10, -4 },
              { -14526, 10, -4 },
              { -4692, 10, -4 },
              { -8271, 10, -4 },
              { 19092, 10, -4 },
              { 36085, 10, -4 },
              { -12387, 10, -4 },
              { -4863, 10, -4 },
              { 5273, 10, -4 },
              { 7791, 10, -4 },
              { 11038, 10, -4 },
              { -4659, 10, -4 },
              { -945, 10, -4 },
              { -3686, 10, -3 },
              { -33917, 10, -4 },
              { -50464, 10, -4 },
              { -59573, 10, -4 },
              { -5068, 10, -3 },
              { -57062, 10, -4 },
              { -39701, 10, -4 }
            },
            y {
              { -506, 10, -4 },
              { 24208, 10, -4 },
              { 797, 10, -3 },
              { -4705, 10, -3 },
              { 17299, 10, -4 },
              { 565, 10, -3 },
              { 9393, 10, -4 },
              { 13297, 10, -4 },
              { -179, 10, -3 },
              { 2129, 10, -4 },
              { 19697, 10, -4 },
              { -15322, 10, -4 },
              { -586, 10, -3 },
              { 12584, 10, -4 },
              { -24516, 10, -4 },
              { -34922, 10, -4 },
              { -29558, 10, -4 },
              { -19361, 10, -4 },
              { 33028, 10, -4 },
              { 1954, 10, -4 },
              { -24093, 10, -4 },
              { 9108, 10, -4 },
              { 15375, 10, -4 },
              { 28935, 10, -4 },
              { 8008, 10, -4 },
              { -5658, 10, -4 },
              { 6871, 10, -4 },
              { 17332, 10, -4 },
              { -169, 10, -4 },
              { -4989, 10, -4 },
              { -16842, 10, -4 },
              { -3748, 10, -3 },
              { -37915, 10, -4 },
              { -25657, 10, -4 },
              { -23891, 10, -4 },
              { 26686, 10, -4 },
              { 38491, 10, -4 },
              { 38948, 10, -4 },
              { 9308, 10, -4 },
              { -4427, 10, -4 },
              { 7201, 10, -4 },
              { -33718, 10, -4 },
              { -16599, 10, -4 },
              { -22018, 10, -4 },
              { -5344, 10, -3 },
              { 28574, 10, -4 },
              { 3609, 10, -3 },
              { 32716, 10, -4 },
              { 12275, 10, -4 },
              { -5025, 10, -4 },
              { -11789, 10, -4 },
              { -11003, 10, -4 }
            },
            z {
              { -7638, 10, -4 },
              { 12106, 10, -4 },
              { 5971, 10, -4 },
              { -393, 10, -3 },
              { -8203, 10, -4 },
              { -16927, 10, -4 },
              { 3365, 10, -4 },
              { 31, 10, -2 },
              { -6275, 10, -4 },
              { 6233, 10, -4 },
              { -109, 10, -3 },
              { -73, 10, -3 },
              { 1916, 10, -3 },
              { -608, 10, -3 },
              { -6219, 10, -4 },
              { 3051, 10, -4 },
              { 8999, 10, -4 },
              { 19941, 10, -4 },
              { -1604, 10, -4 },
              { 32, 10, -1 },
              { -2034, 10, -3 },
              { -6338, 10, -4 },
              { -4998, 10, -4 },
              { 1342, 10, -4 },
              { -9419, 10, -4 },
              { -15476, 10, -4 },
              { 13698, 10, -4 },
              { -6861, 10, -4 },
              { -16173, 10, -4 },
              { -2014, 10, -4 },
              { 9563, 10, -4 },
              { 11077, 10, -4 },
              { 1332, 10, -3 },
              { 1157, 10, -4 },
              { 29784, 10, -4 },
              { 113, 10, -2 },
              { 1738, 10, -4 },
              { -5418, 10, -4 },
              { 3283, 10, -3 },
              { 40888, 10, -4 },
              { 32354, 10, -4 },
              { -25275, 10, -4 },
              { -2655, 10, -3 },
              { -20475, 10, -4 },
              { 2515, 10, -4 },
              { 11762, 10, -4 },
              { -4071, 10, -4 },
              { 1222, 10, -4 },
              { -8612, 10, -4 },
              { -26276, 10, -4 },
              { -11215, 10, -4 },
              { -13625, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "03414D1500000006"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 634264, 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 { 45672, 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 {
                  "10906281 52 18192733158711648560",
                  "11370993 70 18408884070244910069",
                  "11421498 54 17417821608418500211",
                  "11582403 64 17676755539701921083",
                  "11725454 13 17603579725269406307",
                  "12156800 1 17696152131902543338",
                  "12730499 353 18334584508079962913",
                  "12788726 201 17612300158015944010",
                  "13009979 54 16984905255532338295",
                  "13383661 66 17057825171550189031",
                  "15664445 248 17549548405584354255",
                  "17492 54 18412257376298342327",
                  "17974551 9 8574129675476967029",
                  "20567600 347 18187358822894177955",
                  "20600515 1 17121126968233356967",
                  "20602899 9 18271534202889637803",
                  "22182313 1 18191896541673241114",
                  "22907989 373 17829341519966638013",
                  "23419403 2 17465706357546615443",
                  "238 59 18410862027138438635",
                  "3380486 145 17471591287291453633",
                  "4280585 95 17481998826274006006",
                  "4409770 3 18194411215028765310",
                  "469060 322 16826159347615179176",
                  "6669772 16 17821723914715727122"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 49985, 10, -2 },
                  { 759, 10, -2 },
                  { 445, 10, -2 },
                  { 195, 10, -2 },
                  { 448, 10, -2 },
                  { 354, 10, -2 },
                  { 125, 10, -2 },
                  { -697, 10, -2 },
                  { -454, 10, -2 },
                  { -163, 10, -2 },
                  { -24, 10, -2 },
                  { 76, 10, -2 },
                  { 7, 10, -1 },
                  { 1, 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 { 1032075, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2858, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              6,
              132,
              176,
              80,
              182,
              96,
              200,
              195,
              167,
              180,
              38,
              34,
              109,
              185,
              138,
              152,
              76,
              114,
              186,
              113,
              135,
              61,
              154,
              77,
              190,
              198,
              165,
              125,
              170,
              75,
              164,
              129,
              95,
              110,
              161,
              150,
              163,
              142,
              171,
              141,
              206,
              148,
              162,
              107,
              53,
              28,
              83,
              177,
              48,
              90,
              128,
              189,
              131,
              11,
              120,
              67,
              139,
              2,
              193,
              15,
              44,
              20,
              124,
              144,
              37,
              104,
              64,
              88,
              74,
              126,
              33,
              133,
              85,
              172,
              19,
              204,
              92,
              136,
              117,
              47,
              118,
              94,
              3,
              84,
              32,
              130,
              60,
              197,
              25,
              173,
              89,
              51,
              68,
              178,
              29,
              153,
              12,
              160,
              194,
              91,
              108,
              52,
              121,
              127,
              59,
              98,
              1,
              103,
              16,
              159,
              134,
              56,
              122,
              156,
              36,
              183,
              99,
              205,
              73,
              63,
              55,
              57,
              24,
              112,
              72,
              203,
              4,
              54,
              87,
              93,
              169,
              116,
              147,
              69,
              43,
              137,
              97,
              22,
              149,
              102,
              14,
              187,
              146,
              151,
              145,
              188,
              26,
              46,
              140,
              81,
              78,
              13,
              62,
              179,
              155,
              100,
              123,
              86,
              42,
              166,
              66,
              41,
              175,
              45,
              17,
              27,
              168,
              143,
              157,
              196,
              30,
              106,
              101,
              50,
              202,
              7,
              18,
              181,
              31,
              184,
              115,
              5,
              191,
              40,
              192,
              49,
              65,
              10,
              201,
              105,
              58,
              82,
              71,
              111,
              119,
              9,
              39,
              23,
              174,
              8,
              79,
              35,
              199,
              70,
              158,
              21
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "33",
          "1 -0.43",
          "10 0.42",
          "11 -0.12",
          "12 -0.29",
          "13 -0.28",
          "14 0.71",
          "15 -0.28",
          "16 0.42",
          "17 0.14",
          "18 -0.29",
          "19 -0.3",
          "2 -0.68",
          "20 0.14",
          "21 0.14",
          "22 0.71",
          "23 -0.12",
          "24 0.14",
          "25 -0.29",
          "26 0.14",
          "3 -0.43",
          "31 0.15",
          "35 0.15",
          "36 0.4",
          "37 0.15",
          "38 0.15",
          "4 -0.68",
          "45 0.4",
          "49 0.15",
          "5 -0.57",
          "6 -0.57",
          "7 0.14",
          "8 0.28",
          "9 0.42"
        }
      },
      {
        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 { 4, 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 2 donor",
          "1 24 hydrophobe",
          "1 26 hydrophobe",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "5 1 7 9 11 14 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 5,
      atom-chiral-def 0,
      atom-chiral-undef 5,
      bond-chiral 3,
      bond-chiral-def 3,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}