PC-Compounds ::= { { id { id cid 5482517 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 9, 31, 10, 32, 19, 20, 6, 11, 25, 12, 26, 9, 11, 13, 10, 12, 14, 15, 16, 21, 22, 17, 23, 18, 24, 19, 27, 20, 28, 19, 29, 20, 30 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 9, lbottom 13, right 11, rtop 5, rbottom 21, parity same, type planar }, planar { left 8, ltop 10, lbottom 14, right 12, rtop 22, rbottom 6, 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 }, conformers { { x { { -26779, 10, -4 }, { 34151, 10, -4 }, { -70102, 10, -4 }, { 69036, 10, -4 }, { -7015, 10, -4 }, { 619, 10, -3 }, { -29985, 10, -4 }, { 29301, 10, -4 }, { -35634, 10, -4 }, { 39077, 10, -4 }, { -16809, 10, -4 }, { 16201, 10, -4 }, { -3893, 10, -3 }, { 34, 10, -1 }, { -48823, 10, -4 }, { 52183, 10, -4 }, { -52129, 10, -4 }, { 47016, 10, -4 }, { -58032, 10, -4 }, { 57082, 10, -4 }, { -12941, 10, -4 }, { 12117, 10, -4 }, { -34781, 10, -4 }, { 27119, 10, -4 }, { -959, 10, -3 }, { 8498, 10, -4 }, { -53197, 10, -4 }, { 59536, 10, -4 }, { -58801, 10, -4 }, { 50547, 10, -4 }, { -31834, 10, -4 }, { 27124, 10, -4 } }, y { { 1481, 10, -3 }, { 2273, 10, -3 }, { 2298, 10, -4 }, { -7638, 10, -4 }, { -584, 10, -4 }, { -3815, 10, -4 }, { -4849, 10, -4 }, { 1452, 10, -4 }, { 6694, 10, -4 }, { 10875, 10, -4 }, { -7559, 10, -4 }, { 4049, 10, -4 }, { -13742, 10, -4 }, { -11227, 10, -4 }, { 9154, 10, -4 }, { 8, 10, -1 }, { -11535, 10, -4 }, { -14365, 10, -4 }, { 151, 10, -4 }, { -49, 10, -2 }, { -16229, 10, -4 }, { 13228, 10, -4 }, { -22332, 10, -4 }, { -1852, 10, -3 }, { 7611, 10, -4 }, { -12706, 10, -4 }, { 17662, 10, -4 }, { 14898, 10, -4 }, { -18127, 10, -4 }, { -23781, 10, -4 }, { 22023, 10, -4 }, { 25984, 10, -4 } }, z { { -12464, 10, -4 }, { 10375, 10, -4 }, { 2349, 10, -4 }, { -289, 10, -4 }, { -4952, 10, -4 }, { -4938, 10, -4 }, { 1291, 10, -4 }, { -97, 10, -4 }, { -5678, 10, -4 }, { 532, 10, -3 }, { 1193, 10, -4 }, { -227, 10, -4 }, { 8605, 10, -4 }, { -5555, 10, -4 }, { -5408, 10, -4 }, { 5317, 10, -4 }, { 9052, 10, -4 }, { -5693, 10, -4 }, { 2027, 10, -4 }, { -229, 10, -4 }, { 6492, 10, -4 }, { 3864, 10, -4 }, { 13796, 10, -4 }, { -9658, 10, -4 }, { -10335, 10, -4 }, { -9195, 10, -4 }, { -10515, 10, -4 }, { 9304, 10, -4 }, { 14481, 10, -4 }, { -9735, 10, -4 }, { -16595, 10, -4 }, { 4516, 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 "0053A81500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 554521, 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 { 42207, 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 18337100264062801104", "11045977 3 18409167748618925883", "11059845 2 16449491488929895592", "11089746 13 15769772472772024282", "11315181 36 17603591833214795477", "11524674 6 18060420227027224031", "11545043 162 18260830409985443352", "12236239 1 16056876935688704380", "12403259 415 18335130990601406717", "12616971 3 17417806274979311828", "13167372 99 17704079451803763633", "13288520 33 17821731641836372855", "13402501 40 18408604755573510454", "13533116 47 16343427207188227582", "1420 363 18334014990630812111", "14341114 176 18409169930425674512", "14933364 13 18408324397430754036", "15348495 7 18338238283591789115", "15475509 35 17532070758534618058", "17844677 252 18410862061530306217", "18927931 339 17894634773254028147", "19433438 28 18334855026051736884", "19489759 90 17894912927967428179", "20645477 70 18131354068741761710", "21033648 29 18270384049329270545", "21267235 1 17603875524716390731", "21623969 137 18130793351738824054", "2297311 6 18040721350806837525", "23035841 295 17385443215298795931", "23402539 116 18187362164732142791", "23559900 14 18333730238567745841", "239999 70 18407761439520439858", "29717793 49 16200156495713583404", "300161 21 13686302352753952453", "351380 3 15357694201693764083", "3545911 37 18259984860069324099", "4073 2 18187651357380274642", "4214541 1 18334858316012315053", "5104073 3 18336261224061393792", "542803 24 15841554080437331718", "59755656 215 18259985942069228179", "9995097 60 18413108359490722990" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37815, 10, -2 }, { 1842, 10, -2 }, { 15, 10, -1 }, { 9, 10, -1 }, { 96, 10, -2 }, { 29, 10, -2 }, { -2, 10, -2 }, { -141, 10, -2 }, { -181, 10, -2 }, { -66, 10, -2 }, { -16, 10, -2 }, { 21, 10, -2 }, { 11, 10, -2 }, { 184, 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 { 8081, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 208, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 1, 39, 34, 37, 5, 38, 6, 40, 7, 36, 3, 2, 35, 33, 4, 43, 53, 42, 51, 52, 8, 54, 44, 17, 12, 18, 50, 41, 14, 13, 15, 32, 46, 28, 20, 27, 19, 49, 47, 16, 48, 9, 45, 21, 30, 31, 11, 10, 24, 25, 26, 29, 23, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.53", "10 0.08", "11 -0.05", "12 -0.05", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.14", "17 -0.14", "18 -0.14", "19 0.54", "2 -0.53", "20 0.54", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.45", "32 0.45", "4 -0.57", "5 -0.5", "6 -0.5", "9 0.08" } }, { 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 { 3, 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 { "8", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 7 9 13 15 17 19 rings", "6 8 10 14 16 18 20 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 78 } } }