PC-Compounds ::= { { id { id cid 11459769 }, 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, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 14, 35, 20, 6, 7, 24, 5, 8, 9, 6, 10, 12, 8, 11, 21, 13, 22, 23, 14, 25, 16, 17, 15, 26, 27, 28, 29, 15, 30, 18, 31, 19, 32, 20, 33, 20, 34 }, order { single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 5622, 10, -3 }, { -61568, 10, -4 }, { 709, 10, -4 }, { 1219, 10, -3 }, { 20902, 10, -4 }, { 14737, 10, -4 }, { -7594, 10, -4 }, { -1197, 10, -4 }, { 18371, 10, -4 }, { 34909, 10, -4 }, { -20997, 10, -4 }, { 22598, 10, -4 }, { 20869, 10, -4 }, { 42633, 10, -4 }, { 36497, 10, -4 }, { -29149, 10, -4 }, { -27463, 10, -4 }, { -42522, 10, -4 }, { -40813, 10, -4 }, { -49334, 10, -4 }, { -6816, 10, -4 }, { 11553, 10, -4 }, { 27499, 10, -4 }, { -3155, 10, -4 }, { 40142, 10, -4 }, { 17926, 10, -4 }, { 25069, 10, -4 }, { 11596, 10, -4 }, { 27955, 10, -4 }, { 42426, 10, -4 }, { -25268, 10, -4 }, { -21847, 10, -4 }, { -48712, 10, -4 }, { -45744, 10, -4 }, { 59966, 10, -4 } }, y { { 7581, 10, -4 }, { 3691, 10, -4 }, { 11135, 10, -4 }, { -14442, 10, -4 }, { -2445, 10, -4 }, { 10196, 10, -4 }, { 173, 10, -4 }, { -12856, 10, -4 }, { -28017, 10, -4 }, { -3137, 10, -4 }, { 1046, 10, -4 }, { 21735, 10, -4 }, { -34671, 10, -4 }, { 8439, 10, -4 }, { 20844, 10, -4 }, { -10936, 10, -4 }, { 13981, 10, -4 }, { -10237, 10, -4 }, { 15027, 10, -4 }, { 2894, 10, -4 }, { -22031, 10, -4 }, { -34452, 10, -4 }, { -27769, 10, -4 }, { 20393, 10, -4 }, { -12596, 10, -4 }, { 31483, 10, -4 }, { -44672, 10, -4 }, { -35774, 10, -4 }, { -28949, 10, -4 }, { 299, 10, -2 }, { -20935, 10, -4 }, { 23183, 10, -4 }, { -19089, 10, -4 }, { 24608, 10, -4 }, { 16505, 10, -4 } }, z { { -602, 10, -4 }, { 565, 10, -4 }, { 544, 10, -4 }, { -2531, 10, -4 }, { -1281, 10, -4 }, { 245, 10, -4 }, { -591, 10, -4 }, { -2165, 10, -4 }, { -4162, 10, -4 }, { -1549, 10, -4 }, { -301, 10, -4 }, { 1454, 10, -4 }, { 9226, 10, -4 }, { -332, 10, -4 }, { 1165, 10, -4 }, { -1545, 10, -4 }, { 1265, 10, -4 }, { -1278, 10, -4 }, { 1569, 10, -4 }, { 304, 10, -4 }, { -3094, 10, -4 }, { -9893, 10, -4 }, { -10196, 10, -4 }, { 1654, 10, -4 }, { -2581, 10, -4 }, { 263, 10, -3 }, { 7734, 10, -4 }, { 14954, 10, -4 }, { 15305, 10, -4 }, { 2121, 10, -4 }, { -2734, 10, -4 }, { 2236, 10, -4 }, { -2196, 10, -4 }, { 273, 10, -3 }, { 369, 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 "00AEDCB900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 679745, 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 { 40619, 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 17834959672577822822", "10616163 171 18341049722229682703", "10693767 8 17987804003936394862", "10967382 1 18411982446672286332", "11471102 20 18412545401094845788", "11578080 2 17242441716495543390", "12107183 9 17692818086545857057", "12236239 1 17704073984563355957", "12592029 89 18409729560617120938", "12644460 14 18336830796854573730", "12730499 353 18336274495885053339", "12788726 201 17274548612074464153", "13009979 54 17414439385702141194", "13140716 1 18267014132484595680", "13533116 47 18338514145647740683", "138480 1 17978792307281246678", "14466204 15 18411974754977327032", "14790565 3 18337397153187130540", "15196674 1 18340487871328381460", "15442244 35 18124316004332782129", "15536298 74 18343586204911840047", "15927050 60 18338233882100500202", "17492 89 18340487747434472839", "18681886 176 18341608282800205272", "19591789 44 18268147728793711814", "19784866 9 18412542106939261016", "200 152 17988924492125771585", "20600515 1 15936422112814429509", "20645477 70 18271810068686779479", "21054139 6 18270389624428890575", "21267235 1 18341341049412418741", "21421861 104 18043809784374387690", "21524375 3 18342459300325431070", "21709351 56 18411131476323096973", "221490 88 18410302380210631459", "23366157 5 18115029597759952438", "23402539 116 18130220561914879941", "23558518 356 17833261300916630982", "23559900 14 18198056980648338051", "239999 70 18201445761558362070", "3071541 37 18335707126484072366", "335352 9 18412265065102165932", "33824 294 18409730642780171474", "34934 24 18342173371446847327", "350125 39 18410574032866259012", "3545911 37 18410576193355653933", "4072396 5 18337379483833378682", "4073 2 18187936101269916851", "4214541 1 18412826893557770385", "42630746 31 18342176652690877294", "4340502 62 17894354375971256875", "474 4 18335424603081725621", "4990 188 17918003792889509332", "5104073 3 18264497196192867041", "543358 83 18269843025320531985", "59755656 215 18408323267732912797", "6138700 20 18339366271696976926", "633830 44 18270960258125893988", "7364860 26 18340487759939189942", "8272917 22 18411984637137522286", "9709674 26 18410299103472363907", "9999458 23 18408605885703667780" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39487, 10, -2 }, { 1073, 10, -2 }, { 282, 10, -2 }, { 67, 10, -2 }, { 808, 10, -2 }, { 202, 10, -2 }, { 3, 10, -2 }, { -375, 10, -2 }, { 13, 10, -2 }, { -274, 10, -2 }, { 44, 10, -2 }, { -11, 10, -2 }, { 19, 10, -2 }, { -27, 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 { 86619, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2129, 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 { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.53", "10 -0.15", "12 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.14", "2 -0.57", "20 0.54", "21 0.15", "24 0.4", "25 0.15", "26 0.15", "3 -0.6", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.45", "4 -0.17", "5 0.03", "6 0.1", "7 0.1", "8 -0.15", "9 0.14" } }, { 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 { 12, 10, -1 } }, { 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 { "8", "1 1 donor", "1 13 hydrophobe", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 11 16 17 18 19 20 rings", "6 3 4 5 6 7 8 rings", "6 5 6 10 12 14 15 rings" } } }, count { heavy-atom 20, 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 11 } } }