PC-Compounds ::= { { id { id cid 322051 }, 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 }, element { o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 16, 17 }, aid2 { 7, 15, 10, 15, 6, 15, 20, 10, 16, 22, 8, 9, 10, 11, 12, 18, 13, 19, 14, 21, 17, 24, 17, 25, 16, 23, 26, 27 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 974, 10, -3 }, { 23657, 10, -4 }, { 623, 10, -4 }, { -12595, 10, -4 }, { 41732, 10, -4 }, { -25777, 10, -4 }, { 22277, 10, -4 }, { -36442, 10, -4 }, { -27777, 10, -4 }, { 2912, 10, -3 }, { 28532, 10, -4 }, { -49449, 10, -4 }, { -40785, 10, -4 }, { 41688, 10, -4 }, { -733, 10, -4 }, { 47812, 10, -4 }, { -51621, 10, -4 }, { -34863, 10, -4 }, { -19921, 10, -4 }, { -11756, 10, -4 }, { 23848, 10, -4 }, { 46832, 10, -4 }, { 46374, 10, -4 }, { -57887, 10, -4 }, { -42493, 10, -4 }, { 57674, 10, -4 }, { -61749, 10, -4 } }, y { { 4935, 10, -4 }, { 19267, 10, -4 }, { -8044, 10, -4 }, { 4487, 10, -4 }, { 4949, 10, -4 }, { 1723, 10, -4 }, { 963, 10, -4 }, { 7642, 10, -4 }, { -6843, 10, -4 }, { 93, 10, -2 }, { -9872, 10, -4 }, { 492, 10, -3 }, { -9563, 10, -4 }, { -13619, 10, -4 }, { -372, 10, -4 }, { -619, 10, -3 }, { -3681, 10, -4 }, { 14358, 10, -4 }, { -11769, 10, -4 }, { 10836, 10, -4 }, { -16109, 10, -4 }, { 10226, 10, -4 }, { -22435, 10, -4 }, { 9499, 10, -4 }, { -1626, 10, -3 }, { -8497, 10, -4 }, { -58, 10, -2 } }, z { { 9476, 10, -4 }, { -9649, 10, -4 }, { -7236, 10, -4 }, { 7419, 10, -4 }, { -8769, 10, -4 }, { 3125, 10, -4 }, { 5423, 10, -4 }, { 9703, 10, -4 }, { -7584, 10, -4 }, { -4978, 10, -4 }, { 10304, 10, -4 }, { 5465, 10, -4 }, { -11822, 10, -4 }, { 5736, 10, -4 }, { 2227, 10, -4 }, { -3543, 10, -4 }, { -5298, 10, -4 }, { 18095, 10, -4 }, { -13123, 10, -4 }, { 15322, 10, -4 }, { 17843, 10, -4 }, { -15792, 10, -4 }, { 9942, 10, -4 }, { 10544, 10, -4 }, { -20203, 10, -4 }, { -736, 10, -3 }, { -8598, 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 "0004EA0300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 507929, 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 { 30446, 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 { "10498660 4 14129049296922454007", "11471102 20 17894069611154747768", "11615757 297 18186237338049990377", "12236239 1 18341895186098216912", "13167823 11 18413106169278954535", "13675066 3 15338830976002355643", "13760787 5 18408323293803416129", "14573314 32 16298382431420724295", "15242439 84 16588023498276093923", "15788980 27 18343585127096464851", "17834072 33 18410012156184513578", "17844677 252 17603589608253074269", "18186145 218 17530962505514179161", "18915474 69 18341328984844119999", "1986462 14 17346600781389270297", "200 152 18335417954656844457", "20279233 1 15123511414948694693", "20645477 56 14634866440722230227", "20645477 70 17603865559849335354", "21033648 29 16805313423090869997", "21065201 7 16916791747015089075", "21267235 1 17775287192637249927", "221357 26 17603860087918412997", "22289505 5 17313094238021452668", "22646028 1 18272086093428807123", "23402539 116 18412823560631233829", "23402655 69 17894915135337986154", "23557571 272 16415209927018034401", "23559900 14 16702306771485546752", "23596394 208 16371281130537443634", "2838139 119 14202835427305431206", "29717793 49 18342738490036623124", "300161 21 18413100671535972072", "3060560 45 17967814951315286642", "34797466 226 15141259701416421143", "42 15 17560797714884599130", "4214541 1 17561082484454543601", "474 4 18044938119760522676", "4990 188 16774085063383250702", "5104073 3 17346313856152218587", "522135 26 18114179731327549266", "5281201 14 17023183795143763606", "542803 24 18334296457291810265", "573450 72 17988639675495654323", "5924683 9 13613939159541320877", "633830 44 17894346666346321449", "8272917 22 18261395490327481162", "9971528 1 18408881841700442496", "9981440 41 17333355204753382409" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32228, 10, -2 }, { 1184, 10, -2 }, { 123, 10, -2 }, { 112, 10, -2 }, { 343, 10, -2 }, { 7, 10, -2 }, { 4, 10, -2 }, { -171, 10, -2 }, { 88, 10, -2 }, { -33, 10, -2 }, { 18, 10, -2 }, { -3, 10, -1 }, { 5, 10, -2 }, { -148, 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 { 691794, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1747, 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, 41, 35, 37, 31, 24, 40, 3, 29, 6, 42, 4, 22, 9, 30, 25, 5, 39, 15, 14, 27, 44, 13, 23, 32, 16, 36, 21, 2, 38, 43, 26, 34, 11, 12, 28, 33, 8, 17, 7, 18, 19, 10, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.23", "10 0.62", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.78", "16 -0.04", "17 -0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.37", "21 0.15", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "4 -0.55", "5 -0.54", "6 0.12", "7 0.09", "8 -0.15", "9 -0.15" } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 5 7 10 11 14 16 rings", "6 6 8 9 12 13 17 rings" } } }, count { heavy-atom 17, 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 4 } } }