PC-Compounds ::= { { id { id cid 43190369 }, 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 }, element { cl, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16 }, aid2 { 15, 10, 5, 7, 21, 9, 10, 22, 6, 10, 17, 9, 11, 8, 18, 19, 12, 13, 20, 14, 15, 23, 24, 25, 26, 27, 28, 29, 16, 30, 16, 31 }, order { single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 10, below 17, parity any, type tetrahedral } }, 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 }, conformers { { x { { -40158, 10, -4 }, { 14966, 10, -4 }, { 13454, 10, -4 }, { -755, 10, -3 }, { 368, 10, -3 }, { -10519, 10, -4 }, { 264, 10, -2 }, { 37178, 10, -4 }, { -16632, 10, -4 }, { 4916, 10, -4 }, { -17607, 10, -4 }, { 38969, 10, -4 }, { 50638, 10, -4 }, { -29786, 10, -4 }, { -30958, 10, -4 }, { -36991, 10, -4 }, { 4873, 10, -4 }, { 25431, 10, -4 }, { 29928, 10, -4 }, { 33867, 10, -4 }, { 1035, 10, -3 }, { -9773, 10, -4 }, { -12883, 10, -4 }, { 41799, 10, -4 }, { 46834, 10, -4 }, { 29813, 10, -4 }, { 54586, 10, -4 }, { 58025, 10, -4 }, { 49575, 10, -4 }, { -34409, 10, -4 }, { -47383, 10, -4 } }, y { { -26632, 10, -4 }, { 24607, 10, -4 }, { -4456, 10, -4 }, { 21794, 10, -4 }, { 2873, 10, -4 }, { -235, 10, -4 }, { -4769, 10, -4 }, { -11848, 10, -4 }, { 11263, 10, -4 }, { 17749, 10, -4 }, { -12061, 10, -4 }, { -4543, 10, -4 }, { -12705, 10, -4 }, { 11492, 10, -4 }, { -12102, 10, -4 }, { -428, 10, -4 }, { 1692, 10, -4 }, { -10067, 10, -4 }, { 5341, 10, -4 }, { -22101, 10, -4 }, { -14089, 10, -4 }, { 31132, 10, -4 }, { -21007, 10, -4 }, { 5929, 10, -4 }, { -9293, 10, -4 }, { -4756, 10, -4 }, { -2734, 10, -4 }, { -18017, 10, -4 }, { -18111, 10, -4 }, { 20502, 10, -4 }, { -563, 10, -4 } }, z { { 1173, 10, -4 }, { 4378, 10, -4 }, { -927, 10, -4 }, { -1709, 10, -4 }, { 6955, 10, -4 }, { 3251, 10, -4 }, { 5763, 10, -4 }, { -2627, 10, -4 }, { -1713, 10, -4 }, { 3239, 10, -4 }, { 4268, 10, -4 }, { -15963, 10, -4 }, { 4618, 10, -4 }, { -5883, 10, -4 }, { 107, 10, -4 }, { -4929, 10, -4 }, { 17792, 10, -4 }, { 15328, 10, -4 }, { 808, 10, -3 }, { -4738, 10, -4 }, { -2221, 10, -4 }, { -495, 10, -3 }, { 8199, 10, -4 }, { -14423, 10, -4 }, { -21931, 10, -4 }, { -2196, 10, -3 }, { 684, 10, -3 }, { -1475, 10, -4 }, { 1408, 10, -3 }, { -9744, 10, -4 }, { -8136, 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 "0293086100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 331, 10, -1 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35609, 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 { "10465860 71 18410866438433978724", "11127187 94 18335417941967030583", "11543360 7 16298391287543133122", "12032990 46 18411418444684116115", "12892183 10 11887659676767113270", "13296908 3 18413102883486288594", "13740256 8 18411420652181515058", "14115302 16 18114187410280655877", "14790565 3 17834961862931957537", "14911166 2 18336535020169510613", "15536298 74 18341327902517831089", "16945 1 18263911177680214209", "17804303 29 18411138043733916529", "17870717 6 18269285564515053206", "200 152 17967535636585663706", "20281475 54 18410579495605048059", "20374829 77 18410006641642009171", "20645477 70 18195516224478684303", "20671657 53 18411703205226444600", "20871998 22 18265613380546055777", "20871999 31 18334297560792671207", "21079973 296 18341888576602607738", "21501502 16 18338521949239392001", "21728266 224 18187911847378840194", "221490 88 18264490752887542466", "22182313 1 18191850418172254789", "22213442 358 18412824694238615536", "23382010 3 17167869707068997674", "23402539 116 18334851676515459190", "23403322 49 18410854330726336474", "23557571 272 18058449790805208148", "23559900 14 18267576923914740522", "2748010 2 18264474247803061849", "4416823 128 18338517546866154619", "5104073 3 18341891913317372456", "5493415 88 18412541033002329552", "5902787 121 18410285917700686730", "67856867 119 18186521021425907468", "7097593 13 12175345734749941564", "7364860 26 18198339761226606584", "81228 2 17984153564964940568", "84936 182 11026610152097990279", "8809292 202 18334857229654881051", "9709674 26 18191582171578797419" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31531, 10, -2 }, { 857, 10, -2 }, { 242, 10, -2 }, { 92, 10, -2 }, { 617, 10, -2 }, { 33, 10, -2 }, { -23, 10, -2 }, { -613, 10, -2 }, { -133, 10, -2 }, { -142, 10, -2 }, { 2, 10, -1 }, { 66, 10, -2 }, { -5, 10, -2 }, { 4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 653047, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1832, 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, 11, 13, 15, 14, 6, 7, 12, 3, 8, 9, 2, 5, 16, 4, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.18", "10 0.57", "11 -0.15", "14 -0.15", "15 0.18", "16 -0.15", "2 -0.57", "21 0.36", "22 0.37", "23 0.15", "3 -0.9", "30 0.15", "31 0.15", "4 -0.55", "5 0.47", "6 -0.14", "7 0.27", "9 0.12" } }, { 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 { 34, 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 { "7", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "3 8 12 13 hydrophobe", "5 4 5 6 9 10 rings", "6 6 9 11 14 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }