PC-Compound ::= { id { id cid 3096601 }, 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, n, n, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 17, 3, 13, 17, 47, 8, 9, 11, 30, 8, 10, 12, 31, 9, 10, 13, 32, 11, 12, 13, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 15, 16, 18, 19, 16, 17, 44, 45, 46, 20, 22, 21, 23, 24, 48, 25, 49, 26, 50, 27, 51, 28, 52, 29, 53, 28, 54, 29, 55, 56, 57 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 14, top 16, bottom 17, below 44, parity any, type tetrahedral } }, 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 { { -3399, 10, -4 }, { 21009, 10, -4 }, { 9361, 10, -4 }, { 51786, 10, -4 }, { 43249, 10, -4 }, { 27117, 10, -4 }, { 43762, 10, -4 }, { 53514, 10, -4 }, { 37521, 10, -4 }, { 28998, 10, -4 }, { 53838, 10, -4 }, { 45308, 10, -4 }, { 29928, 10, -4 }, { -25336, 10, -4 }, { -14546, 10, -4 }, { -27464, 10, -4 }, { -2346, 10, -4 }, { -24047, 10, -4 }, { -32497, 10, -4 }, { -12954, 10, -4 }, { -46334, 10, -4 }, { -33947, 10, -4 }, { -25354, 10, -4 }, { -1176, 10, -3 }, { -53037, 10, -4 }, { -32752, 10, -4 }, { -32058, 10, -4 }, { -21659, 10, -4 }, { -459, 10, -2 }, { 59122, 10, -4 }, { 44533, 10, -4 }, { 17223, 10, -4 }, { 44899, 10, -4 }, { 52246, 10, -4 }, { 63684, 10, -4 }, { 36077, 10, -4 }, { 36212, 10, -4 }, { 21625, 10, -4 }, { 27294, 10, -4 }, { 5259, 10, -3 }, { 64069, 10, -4 }, { 55267, 10, -4 }, { 37982, 10, -4 }, { -12854, 10, -4 }, { -33903, 10, -4 }, { -27757, 10, -4 }, { 9503, 10, -4 }, { -5232, 10, -4 }, { -52054, 10, -4 }, { -42673, 10, -4 }, { -1457, 10, -3 }, { -3144, 10, -4 }, { -63816, 10, -4 }, { -40465, 10, -4 }, { -26502, 10, -4 }, { -20736, 10, -4 }, { -51119, 10, -4 } }, y { { -17758, 10, -4 }, { -6154, 10, -4 }, { 688, 10, -4 }, { 15229, 10, -4 }, { -583, 10, -4 }, { 10008, 10, -4 }, { -782, 10, -3 }, { 10417, 10, -4 }, { 2081, 10, -3 }, { 5022, 10, -4 }, { 3329, 10, -4 }, { -1246, 10, -3 }, { -176, 10, -3 }, { -615, 10, -4 }, { 2586, 10, -4 }, { -3084, 10, -4 }, { -5957, 10, -4 }, { -12528, 10, -4 }, { 1091, 10, -3 }, { -13832, 10, -4 }, { 12031, 10, -4 }, { -2235, 10, -3 }, { 20549, 10, -4 }, { -24966, 10, -4 }, { 22802, 10, -4 }, { -33485, 10, -4 }, { 31319, 10, -4 }, { -34791, 10, -4 }, { 32444, 10, -4 }, { 23059, 10, -4 }, { -3963, 10, -4 }, { 14504, 10, -4 }, { -16208, 10, -4 }, { 18842, 10, -4 }, { 6582, 10, -4 }, { 29505, 10, -4 }, { 24275, 10, -4 }, { -2779, 10, -4 }, { 13239, 10, -4 }, { 6714, 10, -4 }, { -507, 10, -4 }, { -16803, 10, -4 }, { -20316, 10, -4 }, { 13042, 10, -4 }, { 3545, 10, -4 }, { -13256, 10, -4 }, { 10746, 10, -4 }, { -6196, 10, -4 }, { 4586, 10, -4 }, { -21469, 10, -4 }, { 19799, 10, -4 }, { -25959, 10, -4 }, { 23673, 10, -4 }, { -41131, 10, -4 }, { 38824, 10, -4 }, { -43453, 10, -4 }, { 40827, 10, -4 } }, z { { 21389, 10, -4 }, { 15766, 10, -4 }, { 15274, 10, -4 }, { -197, 10, -4 }, { -17915, 10, -4 }, { -1623, 10, -4 }, { 6267, 10, -4 }, { -14706, 10, -4 }, { 1669, 10, -4 }, { -16023, 10, -4 }, { 9408, 10, -4 }, { -8285, 10, -4 }, { 7529, 10, -4 }, { 758, 10, -3 }, { 17368, 10, -4 }, { 22227, 10, -4 }, { 18248, 10, -4 }, { -1289, 10, -4 }, { 1404, 10, -4 }, { -964, 10, -3 }, { 2721, 10, -4 }, { -1247, 10, -4 }, { -5707, 10, -4 }, { -17956, 10, -4 }, { -308, 10, -3 }, { -9563, 10, -4 }, { -11506, 10, -4 }, { -17919, 10, -4 }, { -10193, 10, -4 }, { 202, 10, -3 }, { -28259, 10, -4 }, { -1268, 10, -4 }, { 13204, 10, -4 }, { -21614, 10, -4 }, { -16185, 10, -4 }, { -4862, 10, -4 }, { 11996, 10, -4 }, { -18304, 10, -4 }, { -23088, 10, -4 }, { 1977, 10, -3 }, { 847, 10, -3 }, { -9784, 10, -4 }, { -10524, 10, -4 }, { 19853, 10, -4 }, { 27924, 10, -4 }, { 25971, 10, -4 }, { 14172, 10, -4 }, { -9979, 10, -4 }, { 8196, 10, -4 }, { 5172, 10, -4 }, { -6841, 10, -4 }, { -24493, 10, -4 }, { -2067, 10, -4 }, { -9544, 10, -4 }, { -17051, 10, -4 }, { -24405, 10, -4 }, { -14713, 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 "002F401900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 831634, 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 { 58343, 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 { "105312 117 18271523105216364661", "10906281 52 18117555116952923677", "11135926 11 16443339867996482458", "11331351 85 17900799580548268522", "11578080 2 17986937725722024272", "12173636 292 17894917359777982099", "12714826 92 17773594004211456299", "12788726 201 18262505014088565683", "12895836 83 18341325626638955313", "12895837 130 18262806279937193548", "13149001 5 17559932451210991121", "13224815 77 15864352501705933106", "13257819 37 18342167848683076055", "133893 2 17410500888355387875", "13617811 41 18194951066875422719", "13944108 23 17327448126057955029", "14251751 93 18409446990133605503", "14468879 13 18335995164107481615", "14675019 173 18050848025573786439", "15131766 46 14853042605355804702", "15163728 17 18052823551119907529", "15463212 79 18409158930977675443", "15475509 35 10372154499571824501", "16988056 13 16464163195733282501", "17349148 13 16343711989225893394", "17809404 112 17989198266199727664", "1813 80 17910109454258692543", "19319366 153 17895748487768771737", "21033650 10 18336279993727918176", "21756936 100 17967255312248563104", "21864079 5 17967533484516963384", "22393880 68 18272656783556828646", "22907989 373 18200581601464306471", "23227448 37 17895197679872615937", "23559900 14 17346885572312771042", "255183 451 17621028099505629311", "2838139 119 18189325780529787053", "312425 83 18411991277742232388", "32027 91 17844821278836014734", "3388396 114 17613162183675290925", "340366 18 18122616163520092522", "3729539 64 17772475582053595135", "4015057 19 15985093133036620226", "4058900 60 17984994691813389337", "44062 13 18342176682597444758", "44249763 50 18270105929254969312", "469060 322 18124330542829532995", "508706 21 18273215317693319103", "5951187 136 16600102471728242901", "633830 44 17676209061465168146", "6608658 132 18187353312767954245", "7237137 82 18201716310111910399", "7288768 16 16732709328660753953", "7399639 24 17195423631411846312" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58098, 10, -2 }, { 1249, 10, -2 }, { 361, 10, -2 }, { 204, 10, -2 }, { 1026, 10, -2 }, { 89, 10, -2 }, { -48, 10, -2 }, { -665, 10, -2 }, { 283, 10, -2 }, { -614, 10, -2 }, { 231, 10, -2 }, { 11, 10, -2 }, { 66, 10, -2 }, { 2, 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 { 1295064, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3024, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 11, 6, 9, 12, 8, 3, 10, 5, 2, 7, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "36", "1 -0.57", "13 0.33", "14 0.06", "15 -0.1", "16 -0.2", "17 0.63", "18 -0.03", "19 -0.03", "2 -0.51", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.37", "44 0.1", "45 0.1", "46 0.1", "47 0.37", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 0.06", "7 0.06" } }, { 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 { 66, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "6 18 20 22 24 26 28 rings", "6 19 21 23 25 27 29 rings", "6 4 5 6 8 9 10 rings", "6 4 5 7 8 11 12 rings", "6 4 6 7 9 11 13 rings", "6 5 6 7 10 12 13 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }