PC-Compounds ::= { { id { id cid 62164 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 11, 13, 13, 4, 5, 18, 19, 6, 20, 21, 7, 22, 23, 8, 24, 25, 9, 26, 27, 11, 28, 29, 12, 30, 31, 13, 14, 15, 16, 32, 33, 17, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -29188, 10, -4 }, { -49496, 10, -4 }, { 23399, 10, -4 }, { 13302, 10, -4 }, { 37718, 10, -4 }, { -763, 10, -4 }, { 47687, 10, -4 }, { -10936, 10, -4 }, { 61658, 10, -4 }, { -4499, 10, -3 }, { -25076, 10, -4 }, { 71556, 10, -4 }, { -41799, 10, -4 }, { -3486, 10, -3 }, { -59113, 10, -4 }, { -44465, 10, -4 }, { 85367, 10, -4 }, { 20311, 10, -4 }, { 23253, 10, -4 }, { 13233, 10, -4 }, { 16393, 10, -4 }, { 37758, 10, -4 }, { 40989, 10, -4 }, { -3673, 10, -4 }, { -725, 10, -4 }, { 48072, 10, -4 }, { 44238, 10, -4 }, { -10803, 10, -4 }, { -8066, 10, -4 }, { 65202, 10, -4 }, { 61173, 10, -4 }, { -25399, 10, -4 }, { -31898, 10, -4 }, { 67967, 10, -4 }, { 72275, 10, -4 }, { -3724, 10, -3 }, { -24672, 10, -4 }, { -34763, 10, -4 }, { -61703, 10, -4 }, { -66664, 10, -4 }, { -59935, 10, -4 }, { -47262, 10, -4 }, { -51297, 10, -4 }, { -34421, 10, -4 }, { 89387, 10, -4 }, { 8504, 10, -3 }, { 92288, 10, -4 } }, y { { 5367, 10, -4 }, { 9633, 10, -4 }, { 4335, 10, -4 }, { 13806, 10, -4 }, { 6273, 10, -4 }, { 11648, 10, -4 }, { -3687, 10, -4 }, { 20911, 10, -4 }, { -1772, 10, -4 }, { -12591, 10, -4 }, { 1871, 10, -3 }, { -11953, 10, -4 }, { 2007, 10, -4 }, { -21795, 10, -4 }, { -16047, 10, -4 }, { -14549, 10, -4 }, { -10296, 10, -4 }, { -6027, 10, -4 }, { 5776, 10, -4 }, { 12163, 10, -4 }, { 24192, 10, -4 }, { 5285, 10, -4 }, { 16497, 10, -4 }, { 1181, 10, -4 }, { 13481, 10, -4 }, { -2423, 10, -4 }, { -13912, 10, -4 }, { 19026, 10, -4 }, { 3137, 10, -3 }, { 839, 10, -3 }, { -2819, 10, -4 }, { 20621, 10, -4 }, { 25661, 10, -4 }, { -22126, 10, -4 }, { -10797, 10, -4 }, { -32347, 10, -4 }, { -2006, 10, -3 }, { -20089, 10, -4 }, { -26449, 10, -4 }, { -9624, 10, -4 }, { -14691, 10, -4 }, { -24769, 10, -4 }, { -7655, 10, -4 }, { -12672, 10, -4 }, { -318, 10, -4 }, { -11735, 10, -4 }, { -17665, 10, -4 } }, z { { -1902, 10, -4 }, { 8028, 10, -4 }, { 3071, 10, -4 }, { -3449, 10, -4 }, { -2001, 10, -4 }, { 2201, 10, -4 }, { 3966, 10, -4 }, { -4528, 10, -4 }, { -1984, 10, -4 }, { -1086, 10, -4 }, { 706, 10, -4 }, { 3672, 10, -4 }, { 231, 10, -3 }, { 5852, 10, -4 }, { 3906, 10, -4 }, { -16296, 10, -4 }, { -2465, 10, -4 }, { 1212, 10, -4 }, { 13946, 10, -4 }, { -14291, 10, -4 }, { -1762, 10, -4 }, { -12929, 10, -4 }, { 261, 10, -4 }, { 708, 10, -4 }, { 13013, 10, -4 }, { 14852, 10, -4 }, { 2009, 10, -4 }, { -15333, 10, -4 }, { -2948, 10, -4 }, { 133, 10, -4 }, { -12892, 10, -4 }, { 11498, 10, -4 }, { -4326, 10, -4 }, { 1719, 10, -4 }, { 14549, 10, -4 }, { 4106, 10, -4 }, { 2206, 10, -4 }, { 16678, 10, -4 }, { 1633, 10, -4 }, { -773, 10, -4 }, { 14753, 10, -4 }, { -19083, 10, -4 }, { -2139, 10, -3 }, { -20257, 10, -4 }, { -439, 10, -4 }, { -13313, 10, -4 }, { 173, 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 "0000F2D400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 125429, 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 { 15223, 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 { "11315181 36 18131632287774494265", "11524674 6 17060337430996630598", "117890 112 9511458927562164496", "12091667 2 17313109601267637096", "12760667 363 18412260657663873071", "13167372 99 10447921773006044538", "13288520 33 18408603651904312301", "13668630 136 17748826349417658675", "13740256 8 18411418414899270624", "13911882 115 17988651766034659054", "14123255 352 9295297140063498545", "14123256 34 18410014351419295106", "14251732 16 18412260662771509552", "14556957 393 15864647063537751198", "14598715 104 11386662866382439278", "14729087 3 8214138548084180054", "15048467 5 9871747992783737880", "15183329 4 17894628154509095474", "15501527 16 9655579621200453436", "15716309 27 18202001045016070156", "15880784 105 17988922326887255009", "16079462 125 12107795129485155948", "17780758 139 17917713478907150201", "20281389 69 10879995757328593578", "20526848 3 9655581820213328354", "21054139 6 18040997324442248882", "21095086 4 17460891837090683523", "21150785 3 14923951150145984928", "21267235 1 18261115209884117051", "21623969 137 17418377965918992614", "22288116 15 12396589584860973817", "22896161 15 18408886240211086240", "23035841 295 18408325475541307616", "23198884 109 13695859325324203791", "23402539 116 18260828193856515765", "23466295 7 17387709433935321403", "23522609 53 18121814748693539196", "23559900 14 18264201577077265745", "3004659 81 17894627084708485512", "351380 3 18334011709212429547", "445580 167 18114467838425043828", "543368 44 8646775495392849295", "559249 180 18411136935959577205", "5969126 39 16878220879840883556", "636775 72 8718822081615130070", "7062679 117 18334013878624594624", "7495541 125 17988922301819473784" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33811, 10, -2 }, { 214, 10, -1 }, { 221, 10, -2 }, { 89, 10, -2 }, { 387, 10, -1 }, { 6, 10, -2 }, { -23, 10, -2 }, { -1416, 10, -2 }, { 17, 10, -2 }, { -252, 10, -2 }, { -4, 10, -2 }, { -84, 10, -2 }, { -23, 10, -2 }, { -42, 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 { 624911, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2146, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 52, 15, 37, 46, 28, 20, 38, 7, 3, 4, 24, 33, 8, 12, 51, 31, 17, 23, 43, 54, 48, 55, 57, 30, 22, 9, 10, 56, 14, 32, 34, 41, 21, 5, 35, 2, 50, 19, 6, 29, 39, 40, 18, 44, 36, 27, 11, 45, 25, 53, 13, 42, 49, 16, 47, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.43", "10 0.06", "11 0.28", "13 0.66", "2 -0.57" } }, { 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 { 11, 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 { "3", "1 17 hydrophobe", "1 2 acceptor", "4 10 14 15 16 hydrophobe" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }