PC-Compounds ::= {
  {
    id {
      id cid 70254473
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        5,
        17,
        11,
        22,
        19,
        23,
        17,
        6,
        7,
        24,
        8,
        9,
        25,
        26,
        27,
        12,
        28,
        13,
        29,
        11,
        14,
        15,
        18,
        16,
        30,
        16,
        31,
        21,
        32,
        20,
        33,
        35,
        20,
        19,
        34,
        21,
        37,
        36,
        38,
        39,
        40,
        41,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 7,
        below 24,
        parity any,
        type tetrahedral
      },
      planar {
        left 15,
        ltop 10,
        lbottom 33,
        right 20,
        rtop 17,
        rbottom 37,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 21404, 10, -4 },
              { -37545, 10, -4 },
              { -62425, 10, -4 },
              { 11919, 10, -4 },
              { 34361, 10, -4 },
              { 44769, 10, -4 },
              { 36876, 10, -4 },
              { 42787, 10, -4 },
              { 56366, 10, -4 },
              { -26013, 10, -4 },
              { -3775, 10, -3 },
              { 52402, 10, -4 },
              { 65982, 10, -4 },
              { -26513, 10, -4 },
              { -13114, 10, -4 },
              { 64001, 10, -4 },
              { 11159, 10, -4 },
              { -49986, 10, -4 },
              { -50486, 10, -4 },
              { -1302, 10, -4 },
              { -38749, 10, -4 },
              { -35938, 10, -4 },
              { -62206, 10, -4 },
              { 34852, 10, -4 },
              { 4677, 10, -3 },
              { 29339, 10, -4 },
              { 36196, 10, -4 },
              { 33902, 10, -4 },
              { 58043, 10, -4 },
              { 50876, 10, -4 },
              { 75014, 10, -4 },
              { -17606, 10, -4 },
              { -13345, 10, -4 },
              { -59145, 10, -4 },
              { 71492, 10, -4 },
              { -38425, 10, -4 },
              { -513, 10, -4 },
              { -35626, 10, -4 },
              { -26585, 10, -4 },
              { -44413, 10, -4 },
              { -72542, 10, -4 },
              { -56502, 10, -4 },
              { -5868, 10, -3 }
            },
            y {
              { -4669, 10, -4 },
              { -23344, 10, -4 },
              { 17011, 10, -4 },
              { -22359, 10, -4 },
              { -10606, 10, -4 },
              { 303, 10, -4 },
              { -20054, 10, -4 },
              { 12353, 10, -4 },
              { -1669, 10, -4 },
              { -2267, 10, -4 },
              { -9719, 10, -4 },
              { 2243, 10, -3 },
              { 8409, 10, -4 },
              { 11663, 10, -4 },
              { -8796, 10, -4 },
              { 20457, 10, -4 },
              { -11693, 10, -4 },
              { -324, 10, -3 },
              { 10689, 10, -4 },
              { -4056, 10, -4 },
              { 1814, 10, -3 },
              { -30252, 10, -4 },
              { 3127, 10, -3 },
              { -16284, 10, -4 },
              { -24699, 10, -4 },
              { -27993, 10, -4 },
              { -14739, 10, -4 },
              { 14095, 10, -4 },
              { -11017, 10, -4 },
              { 31803, 10, -4 },
              { 6872, 10, -4 },
              { 17807, 10, -4 },
              { -18262, 10, -4 },
              { -9031, 10, -4 },
              { 283, 10, -2 },
              { 28978, 10, -4 },
              { 5212, 10, -4 },
              { -40981, 10, -4 },
              { -27381, 10, -4 },
              { -28232, 10, -4 },
              { 34616, 10, -4 },
              { 34919, 10, -4 },
              { 35561, 10, -4 }
            },
            z {
              { -2651, 10, -4 },
              { 2631, 10, -4 },
              { -1792, 10, -4 },
              { 8787, 10, -4 },
              { -132, 10, -3 },
              { -503, 10, -4 },
              { -1302, 10, -3 },
              { -7244, 10, -4 },
              { 6995, 10, -4 },
              { 3263, 10, -4 },
              { 2122, 10, -4 },
              { -6489, 10, -4 },
              { 775, 10, -3 },
              { 2706, 10, -4 },
              { 5045, 10, -4 },
              { 1006, 10, -4 },
              { 2897, 10, -4 },
              { 423, 10, -4 },
              { -136, 10, -4 },
              { 535, 10, -4 },
              { 1004, 10, -4 },
              { -9737, 10, -4 },
              { -2273, 10, -4 },
              { 8069, 10, -4 },
              { -12383, 10, -4 },
              { -13305, 10, -4 },
              { -22583, 10, -4 },
              { -1325, 10, -3 },
              { 12278, 10, -4 },
              { -11761, 10, -4 },
              { 13581, 10, -4 },
              { 3745, 10, -4 },
              { 10398, 10, -4 },
              { -46, 10, -3 },
              { 1586, 10, -4 },
              { 696, 10, -4 },
              { -5048, 10, -4 },
              { -7648, 10, -4 },
              { -14641, 10, -4 },
              { -16365, 10, -4 },
              { -3639, 10, -4 },
              { -10881, 10, -4 },
              { 7168, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "042FFF8900000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 823893, 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 { 25373, 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 {
                  "10 15 18041005046186883129",
                  "10411042 1 17978508973644233803",
                  "10595046 47 18337388339676530818",
                  "10835480 77 18342737390583309593",
                  "12107183 9 18118394043570238138",
                  "12616971 3 16226054404693261335",
                  "12633257 1 15430047573034089206",
                  "12895836 83 18411979123237979073",
                  "12895837 130 18335988652910784669",
                  "13073987 5 18187083978935905947",
                  "13167372 99 18334856113248279056",
                  "13631057 29 18200308974073538511",
                  "13785724 45 17975124346099188786",
                  "1577012 14 18333730256538951160",
                  "15961568 22 18335144206785859300",
                  "16989713 51 17415834945072959767",
                  "17844677 252 18341061722220237706",
                  "17980427 23 18040719211554499935",
                  "19427546 20 18339639044980333727",
                  "20157964 124 18341614776695440742",
                  "20281389 69 18114181878974967817",
                  "20511986 3 18187635899602565045",
                  "20715895 44 18335703828086540448",
                  "21150785 3 17132106953494294325",
                  "21315763 129 18337953497548772584",
                  "22950370 63 10447939369028217890",
                  "23559900 14 18129664084910183694",
                  "245318 6 17171821463903694668",
                  "2838139 119 18411976988006645772",
                  "2916195 48 18410572929111716578",
                  "300161 21 18413669097546477799",
                  "3472631 163 18410294675181142879",
                  "34797466 226 17846228786003152180",
                  "351380 3 9511463312354729528",
                  "4073 2 18113905996061709290",
                  "4325135 7 18341894155411983366",
                  "44249763 50 17845357990074036232",
                  "465052 167 10809340036616713688",
                  "5104073 3 17822294556813124995",
                  "543368 44 18412262822876276369",
                  "59682541 52 17274835610553099780",
                  "6327066 14 18337666405155908661",
                  "6898599 12 18341612646550015487",
                  "8863177 126 8574416626310327556",
                  "9981440 41 18186526526709396547"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44985, 10, -2 },
                  { 1879, 10, -2 },
                  { 309, 10, -2 },
                  { 87, 10, -2 },
                  { 639, 10, -2 },
                  { 8, 10, -2 },
                  { -9, 10, -2 },
                  { 128, 10, -1 },
                  { -25, 10, -2 },
                  { -302, 10, -2 },
                  { -65, 10, -2 },
                  { 61, 10, -2 },
                  { -24, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 947846, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2527, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              91,
              239,
              191,
              13,
              80,
              160,
              227,
              178,
              23,
              211,
              66,
              162,
              68,
              118,
              52,
              204,
              128,
              195,
              245,
              114,
              181,
              3,
              240,
              28,
              210,
              106,
              42,
              180,
              120,
              67,
              108,
              102,
              197,
              196,
              103,
              26,
              234,
              151,
              85,
              133,
              41,
              7,
              243,
              60,
              111,
              54,
              48,
              122,
              78,
              132,
              90,
              5,
              125,
              97,
              198,
              59,
              16,
              241,
              20,
              15,
              238,
              139,
              100,
              200,
              188,
              55,
              4,
              84,
              214,
              219,
              1,
              190,
              19,
              73,
              167,
              127,
              69,
              98,
              169,
              201,
              185,
              152,
              32,
              94,
              157,
              212,
              22,
              129,
              9,
              89,
              142,
              44,
              207,
              101,
              231,
              124,
              47,
              146,
              134,
              141,
              6,
              131,
              179,
              61,
              144,
              140,
              244,
              149,
              183,
              224,
              40,
              193,
              182,
              31,
              24,
              11,
              99,
              58,
              153,
              143,
              105,
              50,
              79,
              203,
              156,
              81,
              86,
              121,
              39,
              82,
              168,
              21,
              10,
              208,
              136,
              45,
              222,
              230,
              137,
              34,
              18,
              43,
              104,
              17,
              177,
              242,
              186,
              205,
              51,
              93,
              96,
              46,
              112,
              174,
              123,
              225,
              159,
              95,
              228,
              173,
              161,
              49,
              36,
              170,
              130,
              53,
              35,
              87,
              57,
              65,
              172,
              115,
              166,
              119,
              154,
              221,
              14,
              165,
              163,
              107,
              229,
              56,
              110,
              92,
              25,
              202,
              27,
              171,
              215,
              71,
              30,
              75,
              116,
              199,
              209,
              138,
              72,
              150,
              64,
              33,
              217,
              237,
              176,
              232,
              12,
              145,
              109,
              126,
              62,
              189,
              70,
              8,
              147,
              235,
              117,
              29,
              76,
              113,
              236,
              135,
              220,
              192,
              38,
              164,
              206,
              226,
              77,
              148,
              158,
              213,
              74,
              63,
              155,
              88,
              194,
              37,
              83,
              216,
              184,
              223,
              175,
              218,
              187,
              233
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.43",
          "10 0.03",
          "11 0.08",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.18",
          "16 -0.15",
          "17 0.71",
          "18 -0.15",
          "19 0.08",
          "2 -0.36",
          "20 -0.14",
          "21 -0.15",
          "22 0.28",
          "23 0.28",
          "28 0.15",
          "29 0.15",
          "3 -0.36",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.57",
          "5 0.42",
          "6 -0.14",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        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 { 7, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "6 10 11 14 18 19 21 rings",
          "6 6 8 9 12 13 16 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}