PC-Compounds ::= { { id { id cid 40729454 }, 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, 33 }, element { s, o, o, n, c, c, c, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21 }, aid2 { 6, 7, 18, 18, 6, 8, 6, 9, 10, 8, 12, 13, 18, 22, 23, 11, 24, 16, 17, 14, 25, 15, 26, 15, 27, 28, 19, 29, 20, 30, 21, 31, 21, 32, 33 }, order { single, single, single, double, double, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 5, ltop 6, lbottom 9, right 10, rtop 11, rbottom 24, parity same, 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, 33 }, conformers { { x { { 14871, 10, -4 }, { -1495, 10, -4 }, { 16188, 10, -4 }, { 572, 10, -3 }, { -6889, 10, -4 }, { 3682, 10, -4 }, { 23422, 10, -4 }, { 17008, 10, -4 }, { -3433, 10, -4 }, { -20379, 10, -4 }, { -25698, 10, -4 }, { 34975, 10, -4 }, { 22366, 10, -4 }, { 40072, 10, -4 }, { 33864, 10, -4 }, { -34095, 10, -4 }, { -22351, 10, -4 }, { 4514, 10, -4 }, { -39145, 10, -4 }, { -274, 10, -2 }, { -35797, 10, -4 }, { -12426, 10, -4 }, { 2234, 10, -4 }, { -27867, 10, -4 }, { 39873, 10, -4 }, { 17595, 10, -4 }, { 49006, 10, -4 }, { 37972, 10, -4 }, { -36786, 10, -4 }, { -15957, 10, -4 }, { -45682, 10, -4 }, { -24821, 10, -4 }, { -39733, 10, -4 } }, y { { -4526, 10, -4 }, { -34814, 10, -4 }, { -39599, 10, -4 }, { 8, 10, -2 }, { -15686, 10, -4 }, { -6481, 10, -4 }, { 7131, 10, -4 }, { 8662, 10, -4 }, { -30537, 10, -4 }, { -1252, 10, -3 }, { 953, 10, -4 }, { 14398, 10, -4 }, { 17796, 10, -4 }, { 2337, 10, -3 }, { 25063, 10, -4 }, { 3255, 10, -4 }, { 11442, 10, -4 }, { -35522, 10, -4 }, { 16047, 10, -4 }, { 24233, 10, -4 }, { 26536, 10, -4 }, { -36744, 10, -4 }, { -31807, 10, -4 }, { -20326, 10, -4 }, { 13128, 10, -4 }, { 19197, 10, -4 }, { 29094, 10, -4 }, { 32088, 10, -4 }, { -482, 10, -3 }, { 9858, 10, -4 }, { 17842, 10, -4 }, { 32394, 10, -4 }, { 36494, 10, -4 } }, z { { 16528, 10, -4 }, { -1539, 10, -3 }, { -1696, 10, -4 }, { -6991, 10, -4 }, { 5531, 10, -4 }, { 3738, 10, -4 }, { 7132, 10, -4 }, { -5196, 10, -4 }, { 7745, 10, -4 }, { 515, 10, -3 }, { 2692, 10, -4 }, { 10433, 10, -4 }, { -14534, 10, -4 }, { 1014, 10, -4 }, { -11313, 10, -4 }, { -8205, 10, -4 }, { 11255, 10, -4 }, { -4296, 10, -4 }, { -1054, 10, -3 }, { 8921, 10, -4 }, { -1977, 10, -4 }, { 8676, 10, -4 }, { 17039, 10, -4 }, { 6246, 10, -4 }, { 20038, 10, -4 }, { -24193, 10, -4 }, { 337, 10, -3 }, { -18514, 10, -4 }, { -14972, 10, -4 }, { 19903, 10, -4 }, { -19026, 10, -4 }, { 15607, 10, -4 }, { -379, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "026D7B6E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 564126, 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 { 35647, 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 { "10165383 225 17544534834245660841", "11370993 70 18410567396793282792", "11582403 64 15837278118609091890", "11640471 11 18113892809921279544", "11725454 13 16771798157002942752", "121448 382 18130217276359791701", "12173636 292 18339077219405951916", "12539773 59 16813517076565776887", "12788726 201 17905594850571597302", "13134695 92 17615687337035521863", "13149001 5 17903099753998891771", "133893 2 18196380208383505043", "13583140 156 17415554583362748544", "13681431 1 17766289677753247599", "14250199 8 18051689945967499537", "14508225 48 17190093259249083902", "14713325 29 16597096754196945814", "14955137 171 17191535316515538443", "1601671 61 18120651340936709130", "16752209 62 18122331634710370851", "1813 80 17405434295429374839", "18785283 64 18192732050198240107", "18981168 100 18118145609728994665", "20510252 161 18267592488369702241", "20671657 1 18123193403108606765", "20715895 44 17609189292515494957", "21304303 282 17909792704155774388", "21524375 3 18334009531711593761", "22149856 69 18271525292262365817", "22907989 373 18049447238040274829", "23419403 2 16166168267252228330", "23557571 272 17481712270456056240", "23559900 14 18054774106031995003", "23598288 3 18044934825282886002", "26353 1 16832331988191463726", "350125 39 18337127691117525595", "4017518 198 18130496463158833230", "474 4 18262792952785068473", "532947 4 18269560442770357942", "6443956 14 17834955274350950186", "7364860 26 18125435307074984035", "81228 2 17550957321907758931", "84936 182 18200025136431909073", "9981440 41 18411129251656456465" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4193, 10, -1 }, { 659, 10, -2 }, { 461, 10, -2 }, { 139, 10, -2 }, { 11, 10, -2 }, { 487, 10, -2 }, { 3, 10, -2 }, { -788, 10, -2 }, { 6, 10, -1 }, { 25, 10, -2 }, { 113, 10, -2 }, { 32, 10, -2 }, { -8, 10, -2 }, { -35, 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 { 904867, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2309, 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, 32, 28, 30, 17, 40, 39, 31, 20, 42, 33, 35, 10, 29, 4, 7, 27, 14, 21, 26, 34, 38, 22, 15, 25, 23, 24, 13, 18, 36, 16, 19, 9, 12, 3, 41, 8, 11, 5, 6, 37, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 -0.18", "11 0.03", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.91", "19 -0.15", "2 -0.9", "20 -0.15", "21 -0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "5 -0.09", "6 0.33", "7 0.04", "8 0.23", "9 0.03" } }, { 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 { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 18 anion", "5 1 4 6 7 8 rings", "6 11 16 17 19 20 21 rings", "6 7 8 12 13 14 15 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }