PC-Compounds ::= { { id { id cid 5281727 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19 }, aid2 { 7, 18, 8, 19, 17, 35, 5, 6, 9, 8, 20, 7, 21, 11, 11, 12, 22, 12, 13, 14, 23, 24, 15, 25, 16, 26, 17, 27, 17, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 4, lbottom 22, right 12, rtop 24, rbottom 10, parity opposite, 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 }, conformers { { x { { -43185, 10, -4 }, { -36017, 10, -4 }, { 66938, 10, -4 }, { -1241, 10, -3 }, { -17292, 10, -4 }, { -20921, 10, -4 }, { -34693, 10, -4 }, { -31064, 10, -4 }, { 2141, 10, -4 }, { 25957, 10, -4 }, { -39765, 10, -4 }, { 11597, 10, -4 }, { 30988, 10, -4 }, { 34698, 10, -4 }, { 44761, 10, -4 }, { 48471, 10, -4 }, { 53502, 10, -4 }, { -57143, 10, -4 }, { -26563, 10, -4 }, { -10378, 10, -4 }, { -17064, 10, -4 }, { 4942, 10, -4 }, { -50358, 10, -4 }, { 8803, 10, -4 }, { 24598, 10, -4 }, { 30965, 10, -4 }, { 48562, 10, -4 }, { 55231, 10, -4 }, { -62402, 10, -4 }, { -60628, 10, -4 }, { -59695, 10, -4 }, { -19954, 10, -4 }, { -32247, 10, -4 }, { -21012, 10, -4 }, { 68635, 10, -4 } }, y { { -22642, 10, -4 }, { 24552, 10, -4 }, { -4926, 10, -4 }, { -3174, 10, -4 }, { 9786, 10, -4 }, { -141, 10, -2 }, { -12008, 10, -4 }, { 11877, 10, -4 }, { -5382, 10, -4 }, { 1459, 10, -4 }, { 98, 10, -3 }, { 3699, 10, -4 }, { -11549, 10, -4 }, { 12323, 10, -4 }, { -13694, 10, -4 }, { 10178, 10, -4 }, { -283, 10, -3 }, { -1978, 10, -3 }, { 3523, 10, -3 }, { 18082, 10, -4 }, { -24262, 10, -4 }, { -15194, 10, -4 }, { 3258, 10, -4 }, { 13491, 10, -4 }, { -20315, 10, -4 }, { 22536, 10, -4 }, { -23874, 10, -4 }, { 1868, 10, -3 }, { -29382, 10, -4 }, { -1441, 10, -3 }, { -14554, 10, -4 }, { 35102, 10, -4 }, { 44578, 10, -4 }, { 35355, 10, -4 }, { -14503, 10, -4 } }, z { { 27, 10, -3 }, { 281, 10, -4 }, { -662, 10, -4 }, { -1157, 10, -4 }, { -806, 10, -4 }, { -804, 10, -4 }, { -8, 10, -3 }, { -83, 10, -4 }, { -191, 10, -3 }, { 914, 10, -4 }, { 281, 10, -4 }, { 1474, 10, -4 }, { 756, 10, -4 }, { 541, 10, -4 }, { 226, 10, -4 }, { 9, 10, -4 }, { -148, 10, -4 }, { 1009, 10, -4 }, { -11, 10, -3 }, { -1419, 10, -4 }, { -1064, 10, -4 }, { -5648, 10, -4 }, { 845, 10, -4 }, { 5257, 10, -4 }, { 1259, 10, -4 }, { 642, 10, -4 }, { 159, 10, -4 }, { -283, 10, -4 }, { 1203, 10, -4 }, { -7878, 10, -4 }, { 10291, 10, -4 }, { 8625, 10, -4 }, { 351, 10, -4 }, { -9553, 10, -4 }, { -702, 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 "005097BF00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 747616, 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 { 25371, 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 { "10411042 1 18266459996426824015", "10595046 47 18334859429004969620", "10912923 1 17894628133044307968", "11045515 52 18114175402312050541", "11315181 36 18187083966387938124", "11524674 6 16415203411885131671", "12107183 9 17758953723577676258", "12236239 1 17967250909754090670", "12403259 415 17846491552418819640", "13073987 5 18409162195764418778", "13167823 11 18409445878053814322", "13288520 33 18410856590300926023", "13583140 156 17774992480011923500", "13675066 3 17988636381366475386", "14341114 176 18408889572066270004", "14508225 48 18338504344659141093", "15196674 1 18410855456323902336", "15778101 99 18341053995310614041", "17492 89 18411982416792963142", "17834072 33 18408323315420690478", "17844677 252 18410862074905630112", "18006028 8 18339359773406176783", "18927931 339 18412268350277582047", "19433438 28 18272085024214091720", "200 152 18273214218260753370", "20510252 161 18413953888744129129", "20645477 56 18338801092106974061", "20645477 70 18413109446845709054", "21033648 29 17489007302409435936", "21065198 48 18260824865509971642", "21065198 57 18411418367569760102", "21065199 12 18341890792710598496", "21236236 1 18342458132595453897", "21267235 1 18410581712146094598", "21304253 13 18272094937816580937", "21315763 129 18410854361381645896", "21426921 1 18410573959935834125", "21709351 56 18408881833131380060", "221357 26 18341330071602591304", "2297311 6 18340775913494704135", "2306618 200 18202007603673958721", "23081809 10 17821732711441517478", "23402539 116 18341326782232876543", "23557571 272 18342463637941849668", "23559900 14 18411691110630350081", "23845131 108 17692268339813222305", "245318 6 16737782690582618692", "34797466 226 17774734168453613172", "350125 39 18412546530724161033", "3545911 37 18341050731367246272", "4073 2 18186527609621156530", "4214541 1 18410855434569614432", "5104073 3 18341889663239766946", "542803 24 13254799057741792706", "559249 180 18338231562353326170", "573450 72 18261946358653527818", "5969126 39 18272361002286616133", "6327066 14 17973157332191460341", "7495541 125 17846215617770462290", "77779 3 18410575072237093462", "90127 26 18335995207341829072", "9709674 26 18410300207068066350" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3734, 10, -1 }, { 1398, 10, -2 }, { 262, 10, -2 }, { 61, 10, -2 }, { 1103, 10, -2 }, { 194, 10, -2 }, { 0, 10, 0 }, { -423, 10, -2 }, { 18, 10, -2 }, { -426, 10, -2 }, { 2, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 7, 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 { 796895, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2091, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 3, 5, 1, 2, 4 } } } } }, 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 -0.36", "10 0.03", "11 -0.15", "12 -0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 0.28", "19 0.28", "2 -0.36", "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", "3 -0.53", "35 0.45", "4 0.03", "5 -0.15", "6 -0.15", "7 0.08", "8 0.08", "9 -0.18" } }, { 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 { 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "6 10 13 14 15 16 17 rings", "6 4 5 6 7 8 11 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }