PC-Compound ::= { id { id cid 2247379 }, 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 }, element { o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 19, 19, 19 }, aid2 { 17, 18, 20, 8, 8, 17, 20, 28, 18, 20, 29, 11, 12, 13, 15, 11, 16, 19, 12, 21, 14, 22, 17, 18, 16, 23, 24, 25, 26, 27 }, order { double, double, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { -32488, 10, -4 }, { -6136, 10, -4 }, { -51459, 10, -4 }, { 31544, 10, -4 }, { 4754, 10, -3 }, { -41798, 10, -4 }, { -28807, 10, -4 }, { 35955, 10, -4 }, { 636, 10, -3 }, { 31999, 10, -4 }, { 27529, 10, -4 }, { 14632, 10, -4 }, { -7244, 10, -4 }, { -18184, 10, -4 }, { 10676, 10, -4 }, { 23573, 10, -4 }, { -31219, 10, -4 }, { -1683, 10, -3 }, { 45759, 10, -4 }, { -414, 10, -2 }, { 10895, 10, -4 }, { -7838, 10, -4 }, { 4206, 10, -4 }, { 26877, 10, -4 }, { 47246, 10, -4 }, { 53501, 10, -4 }, { 47339, 10, -4 }, { -50916, 10, -4 }, { -28343, 10, -4 } }, y { { -16082, 10, -4 }, { 7822, 10, -4 }, { 15091, 10, -4 }, { 1862, 10, -3 }, { 13195, 10, -4 }, { -446, 10, -4 }, { 1134, 10, -3 }, { 11697, 10, -4 }, { -9523, 10, -4 }, { -6141, 10, -4 }, { 1803, 10, -4 }, { 103, 10, -4 }, { -11325, 10, -4 }, { -4791, 10, -4 }, { -17488, 10, -4 }, { -15786, 10, -4 }, { -7826, 10, -4 }, { 5226, 10, -4 }, { -4578, 10, -4 }, { 9089, 10, -4 }, { 6156, 10, -4 }, { -18735, 10, -4 }, { -25039, 10, -4 }, { -2207, 10, -3 }, { 5275, 10, -4 }, { -7009, 10, -4 }, { -11711, 10, -4 }, { -2208, 10, -4 }, { 18269, 10, -4 } }, z { { 18887, 10, -4 }, { -12898, 10, -4 }, { -9204, 10, -4 }, { 18095, 10, -4 }, { 4074, 10, -4 }, { 4774, 10, -4 }, { -10895, 10, -4 }, { 862, 10, -3 }, { 2285, 10, -4 }, { -7722, 10, -4 }, { 2836, 10, -4 }, { 787, 10, -3 }, { 7588, 10, -4 }, { 3432, 10, -4 }, { -8211, 10, -4 }, { -13245, 10, -4 }, { 9894, 10, -4 }, { -7461, 10, -4 }, { -13344, 10, -4 }, { -5377, 10, -4 }, { 16098, 10, -4 }, { 1553, 10, -3 }, { -126, 10, -2 }, { -21474, 10, -4 }, { -17883, 10, -4 }, { -599, 10, -3 }, { -21542, 10, -4 }, { 8906, 10, -4 }, { -18316, 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 "00224AD300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 702319, 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 { 55944, 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 { "10062212 137 16081092606018229619", "10366900 7 18340208492432971877", "10498660 4 17968100793682764085", "10646746 165 18113339691237325102", "11132069 177 17748829596702837847", "11471102 20 17918277545704769482", "11543360 7 17703495645847498007", "11615757 297 17418094304102294751", "12236239 1 15841554041824973582", "12403259 415 18410585006327825994", "12596602 18 15502668121346883564", "12730499 353 18342461417691911239", "12969540 114 18338502068025306767", "13214271 11 18260546753550558975", "13583140 156 18335413582586281538", "13631057 29 14059288724514151930", "13760787 5 16845579707583964235", "14115302 16 15482659174447954174", "14341114 328 16443065027969056372", "14739800 52 17169842308877573356", "15219456 202 18411984663002251942", "15375358 24 18334853905402661957", "18186145 218 17846785126329056166", "19050596 39 15791733005243505401", "19422 9 15985107405107520487", "19862831 5 16343979208673411807", "200 152 17060059203109958483", "20612939 158 17561366180098144604", "20645477 70 17846503603865268358", "21033648 29 18411416236875896896", "21065201 7 17822019700186071875", "231179 274 18413107273301645714", "23402539 116 17821734944054787710", "23557571 272 18115041765555308779", "23559900 14 17968104053779596262", "23598291 2 16056610815383639634", "25 1 17846781849400774250", "3060560 45 17775283833788169742", "3082319 5 15841550786192128010", "341906 21 17748824111771287389", "474 4 17346023593571836024", "495365 180 18270949159650981739", "5104073 3 17895758379452883953", "573450 72 16660363705567952747", "633830 44 17059798665961730771", "77492 1 15913333463600126859", "90316 7 16370996391359078045" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3673, 10, -1 }, { 96, 10, -1 }, { 169, 10, -2 }, { 15, 10, -1 }, { 221, 10, -2 }, { 11, 10, -2 }, { -19, 10, -2 }, { 34, 10, -1 }, { 116, 10, -2 }, { -9, 10, -1 }, { -19, 10, -2 }, { 38, 10, -2 }, { 2, 10, -2 }, { 244, 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 { 799691, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1966, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "26", "1 -0.57", "10 -0.14", "11 0.13", "12 -0.15", "13 -0.18", "14 0.03", "15 -0.15", "16 -0.15", "17 0.62", "18 0.62", "19 0.14", "2 -0.57", "20 0.69", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "28 0.37", "29 0.37", "3 -0.57", "4 -0.52", "5 -0.52", "6 -0.49", "7 -0.49", "8 0.91", "9 0.03" } }, { 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 { 24, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 1 acceptor", "1 14 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 6 7 14 17 18 20 rings", "6 9 10 11 12 15 16 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 5 } }