PC-Compounds ::= { { id { id cid 847035 }, 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 { s, s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18 }, aid2 { 10, 12, 15, 18, 13, 11, 12, 12, 13, 27, 7, 8, 19, 20, 9, 21, 22, 10, 23, 24, 11, 25, 26, 11, 14, 15, 28, 29, 16, 17, 30, 18, 31, 32 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -19678, 10, -4 }, { 51824, 10, -4 }, { 13913, 10, -4 }, { -14346, 10, -4 }, { 3908, 10, -4 }, { -54204, 10, -4 }, { -51342, 10, -4 }, { -46389, 10, -4 }, { -36446, 10, -4 }, { -32325, 10, -4 }, { -27736, 10, -4 }, { -9079, 10, -4 }, { 14453, 10, -4 }, { 27632, 10, -4 }, { 37607, 10, -4 }, { 36781, 10, -4 }, { 48225, 10, -4 }, { 57201, 10, -4 }, { -64936, 10, -4 }, { -51473, 10, -4 }, { -5737, 10, -3 }, { -54411, 10, -4 }, { -51155, 10, -4 }, { -46756, 10, -4 }, { -34103, 10, -4 }, { -34383, 10, -4 }, { 5844, 10, -4 }, { 30818, 10, -4 }, { 26433, 10, -4 }, { 28507, 10, -4 }, { 49795, 10, -4 }, { 66659, 10, -4 } }, y { { -18913, 10, -4 }, { 4226, 10, -4 }, { 11091, 10, -4 }, { 6001, 10, -4 }, { -9618, 10, -4 }, { 1609, 10, -4 }, { 13269, 10, -4 }, { -11104, 10, -4 }, { 1715, 10, -3 }, { -761, 10, -3 }, { 5082, 10, -4 }, { -6052, 10, -4 }, { -1073, 10, -4 }, { -8447, 10, -4 }, { -3001, 10, -4 }, { -3073, 10, -4 }, { 3026, 10, -4 }, { 7438, 10, -4 }, { -609, 10, -4 }, { 4667, 10, -4 }, { 21987, 10, -4 }, { 1035, 10, -3 }, { -15831, 10, -4 }, { -18245, 10, -4 }, { 22771, 10, -4 }, { 23707, 10, -4 }, { -19547, 10, -4 }, { -7135, 10, -4 }, { -1921, 10, -3 }, { -7241, 10, -4 }, { 4118, 10, -4 }, { 12393, 10, -4 } }, z { { 753, 10, -4 }, { -7459, 10, -4 }, { -11275, 10, -4 }, { -4008, 10, -4 }, { -6008, 10, -4 }, { 9384, 10, -4 }, { -246, 10, -4 }, { 5586, 10, -4 }, { -323, 10, -4 }, { 2089, 10, -4 }, { -83, 10, -3 }, { -351, 10, -3 }, { -9668, 10, -4 }, { -11399, 10, -4 }, { -1556, 10, -4 }, { 12045, 10, -4 }, { 17949, 10, -4 }, { 8477, 10, -4 }, { 9489, 10, -4 }, { 19568, 10, -4 }, { 2534, 10, -4 }, { -10373, 10, -4 }, { -3088, 10, -4 }, { 13887, 10, -4 }, { 8797, 10, -4 }, { -8851, 10, -4 }, { -5021, 10, -4 }, { -21804, 10, -4 }, { -9734, 10, -4 }, { 17644, 10, -4 }, { 28601, 10, -4 }, { 10154, 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 "000CECBB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 201444, 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 { 2544, 10, -2 } }, { 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 18411697729501871144", "10014705 185 17632290190147693551", "10912923 1 17385449842412176206", "11089746 13 16702300140177224718", "12107183 9 17246095329379295488", "12236239 1 17530685415641042122", "12403259 415 18131078086484429293", "12507557 5 18333453140679966925", "12596602 18 17821729446512349816", "12730499 353 17346887749523989342", "12969540 114 17203320087946849053", "13288520 33 8502652602314501823", "13533116 47 17988086569386301086", "13675066 3 18342744004843423767", "13685833 64 13551195485088243281", "13914758 101 16298376947686347847", "13955234 65 17274546417288725078", "14251764 18 17749395884093715871", "14341114 176 18413108355891821720", "14341114 328 17894910759119687528", "14455015 7 13262398847257200904", "14528608 73 14117793626548374026", "15183329 4 9655587308975641946", "16079462 125 18201715120437734877", "17857418 61 16732984249554033827", "17980427 23 18340483481872104653", "1813 80 15864356800847319318", "193927 3 13551470320230065522", "19489759 90 18409728461231989387", "200 152 14923941262714609535", "20374829 77 8214144044750788247", "20432913 95 15430035448457236402", "204376 136 16630807711789564663", "20645477 56 18131351908114430439", "20645477 70 13551189987915050810", "20871999 31 10519990365700953919", "21033648 29 17775557654837584330", "212916 134 18411410700657861866", "220451 1 16298395664251905826", "221357 26 15698006215256366784", "23366157 5 17389114635185724965", "23402539 116 18409727374716105127", "23402655 69 14908175383207013564", "23557571 272 18202013143522270358", "23559900 14 18269570359522641358", "25147074 1 17969510496306716814", "2838139 119 15985099713290377944", "2916195 48 18060697278044486569", "29717793 49 11746938702429506947", "345986 75 16516506834243083072", "351380 3 16443059487656235314", "3545911 37 18060144236543648358", "42 15 17167863058248639734", "4325135 7 16343695582493008199", "465052 167 14490195994620775514", "474 4 15626222446425852178", "5104073 3 18339369543781652931", "542803 24 18335423482406251022", "573450 72 18040152928943781035", "5924683 9 18200024183292287951", "67856867 119 17969230108057277069" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3623, 10, -1 }, { 1438, 10, -2 }, { 147, 10, -2 }, { 124, 10, -2 }, { 374, 10, -2 }, { 8, 10, -2 }, { -26, 10, -2 }, { -384, 10, -2 }, { -442, 10, -2 }, { -16, 10, -1 }, { 6, 10, -2 }, { 156, 10, -2 }, { -6, 10, -2 }, { 62, 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 { 748464, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2094, 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 "2012.02.08" }, value ivec { 1, 43, 37, 46, 21, 4, 42, 35, 25, 34, 3, 9, 12, 36, 39, 47, 8, 33, 5, 11, 28, 27, 20, 17, 32, 31, 23, 22, 44, 26, 13, 7, 30, 6, 18, 24, 19, 10, 2, 38, 16, 40, 14, 41, 29, 15, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.08", "10 -0.14", "11 0.05", "12 0.44", "13 0.57", "14 0.24", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.11", "2 -0.08", "27 0.37", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "4 -0.57", "5 -0.49", "8 0.18", "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 { 48, 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 { "5", "1 3 acceptor", "1 5 donor", "5 1 4 10 11 12 rings", "5 2 15 16 17 18 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 18, 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 3 } } }