PC-Compound ::= { id { id cid 853264 }, 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 }, element { cl, o, o, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 9, 9, 9, 11, 12, 12, 13, 13, 14, 14 }, aid2 { 15, 7, 8, 10, 7, 11, 20, 6, 7, 10, 8, 16, 17, 18, 19, 10, 11, 12, 13, 14, 21, 15, 22, 15, 23 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 46947, 10, -4 }, { -2823, 10, -3 }, { -9607, 10, -4 }, { -4315, 10, -4 }, { -19029, 10, -4 }, { -3345, 10, -3 }, { -16751, 10, -4 }, { -38855, 10, -4 }, { 5841, 10, -4 }, { -7813, 10, -4 }, { 7141, 10, -4 }, { 17136, 10, -4 }, { 19941, 10, -4 }, { 29822, 10, -4 }, { 31222, 10, -4 }, { -36523, 10, -4 }, { -3679, 10, -3 }, { -47216, 10, -4 }, { -4232, 10, -3 }, { -3484, 10, -4 }, { 16257, 10, -4 }, { 21076, 10, -4 }, { 38572, 10, -4 } }, y { { 11088, 10, -4 }, { 16995, 10, -4 }, { -25565, 10, -4 }, { 14786, 10, -4 }, { -3946, 10, -4 }, { -6683, 10, -4 }, { 9158, 10, -4 }, { 7442, 10, -4 }, { -7406, 10, -4 }, { -1347, 10, -3 }, { 6675, 10, -4 }, { -15618, 10, -4 }, { 12295, 10, -4 }, { -982, 10, -3 }, { 4068, 10, -4 }, { -10561, 10, -4 }, { -1358, 10, -3 }, { 9722, 10, -4 }, { 869, 10, -3 }, { 24856, 10, -4 }, { -26443, 10, -4 }, { 23116, 10, -4 }, { -16272, 10, -4 } }, z { { 184, 10, -4 }, { -563, 10, -4 }, { -71, 10, -4 }, { -311, 10, -4 }, { -275, 10, -4 }, { -569, 10, -4 }, { -32, 10, -3 }, { 1748, 10, -4 }, { -18, 10, -4 }, { -11, 10, -3 }, { -139, 10, -4 }, { 168, 10, -4 }, { -72, 10, -4 }, { 234, 10, -4 }, { 113, 10, -4 }, { -10333, 10, -4 }, { 7229, 10, -4 }, { -4945, 10, -4 }, { 12081, 10, -4 }, { -419, 10, -4 }, { 259, 10, -4 }, { -163, 10, -4 }, { 378, 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 "000D051000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 441112, 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 { 35635, 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 16609416383150354615", "10608611 8 18410853244036177120", "10967382 1 18410856533880541798", "10980938 120 18408886209344410058", "11132069 177 18412258432717761504", "11471102 20 18410851032022212996", "11543360 7 15769482222813280132", "12251169 10 18335418002070289616", "13140716 1 17977952602577468089", "13221675 6 18410293631303720502", "13380535 76 18411418427520285470", "14144814 61 18410011022355358576", "14325111 11 18410855430121581893", "14897335 6 18410853274359144734", "15196674 1 18410573967976895682", "15219456 202 18413112740615678358", "15309172 13 18411708655692878747", "15442244 35 18194681467160862658", "15536298 74 18342458106387858710", "15775835 57 18411703175008595232", "16945 1 18338234976276930206", "18186145 218 18341336569724709741", "193761 8 17834114521533525197", "200 152 18130496501337940621", "20510252 161 18272373044504982609", "20645477 70 18269270179720581247", "21267235 1 18410301332127627022", "21501502 16 18411130351199907390", "2334 1 18410573950928960277", "23402539 116 18342448274975577421", "23402655 69 18343012264575042813", "23463225 33 18335701598402018446", "23559900 14 18272373097041485420", "2748010 2 18337674092276611999", "3312278 4 18340491157194653864", "335352 9 17978228257725721687", "474 4 17024317538173020564", "4990 188 17988653978005814612", "5104073 3 18410012113292889858", "528886 8 18411414007755981122", "53812653 166 18342453764059962552", "54173680 148 18120938570753053211", "69090 78 18413385449374292239", "7364860 26 18269837523947915398", "9709674 26 18341336664515027982" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29384, 10, -2 }, { 691, 10, -2 }, { 197, 10, -2 }, { 6, 10, -1 }, { 221, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { -236, 10, -2 }, { -14, 10, -2 }, { -23, 10, -2 }, { 1, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { -3, 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 { 646908, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1617, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 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 "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "19", "1 -0.18", "10 0.47", "11 0.1", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.18", "2 -0.36", "20 0.4", "21 0.15", "22 0.15", "23 0.15", "3 -0.57", "4 -0.6", "5 -0.12", "6 0.14", "7 0.18", "8 0.28", "9 0.09" } }, { 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 { 6, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "5 2 5 6 7 8 rings", "6 4 5 7 9 10 11 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 15, 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 } }