PC-Compounds ::= { { id { id cid 52470608 }, 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, 34, 35, 36, 37, 38, 39 }, element { o, n, n, n, n, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 14, 6, 14, 25, 7, 8, 26, 9, 12, 30, 7, 11, 7, 10, 24, 11, 16, 14, 15, 27, 28, 29, 17, 13, 18, 15, 19, 31, 20, 32, 21, 33, 22, 34, 23, 35, 21, 36, 37, 23, 38, 39 }, order { double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 10, below 24, parity clockwise, 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, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { -12261, 10, -4 }, { 375, 10, -4 }, { 32925, 10, -4 }, { -35628, 10, -4 }, { 28388, 10, -4 }, { 1291, 10, -3 }, { 24696, 10, -4 }, { 42568, 10, -4 }, { -23284, 10, -4 }, { 1389, 10, -3 }, { 3952, 10, -3 }, { -44663, 10, -4 }, { -37758, 10, -4 }, { -1176, 10, -3 }, { -24282, 10, -4 }, { 53367, 10, -4 }, { 47618, 10, -4 }, { -5828, 10, -3 }, { -44766, 10, -4 }, { 61321, 10, -4 }, { 58517, 10, -4 }, { -65023, 10, -4 }, { -5839, 10, -3 }, { 12805, 10, -4 }, { 428, 10, -4 }, { 32086, 10, -4 }, { 13645, 10, -4 }, { 5552, 10, -4 }, { 2323, 10, -3 }, { -37826, 10, -4 }, { -1635, 10, -3 }, { 55524, 10, -4 }, { 45523, 10, -4 }, { -63452, 10, -4 }, { -3972, 10, -3 }, { 69848, 10, -4 }, { 64882, 10, -4 }, { -75607, 10, -4 }, { -63847, 10, -4 } }, y { { 27336, 10, -4 }, { 10755, 10, -4 }, { 9024, 10, -4 }, { 11103, 10, -4 }, { -721, 10, -4 }, { 17951, 10, -4 }, { 8555, 10, -4 }, { -591, 10, -4 }, { 74, 10, -2 }, { 26823, 10, -4 }, { -6532, 10, -4 }, { 886, 10, -4 }, { -9649, 10, -4 }, { 15828, 10, -4 }, { -5397, 10, -4 }, { -448, 10, -3 }, { -16992, 10, -4 }, { 172, 10, -4 }, { -21487, 10, -4 }, { -14906, 10, -4 }, { -21064, 10, -4 }, { -11669, 10, -4 }, { -22345, 10, -4 }, { 24606, 10, -4 }, { 1544, 10, -4 }, { 15318, 10, -4 }, { 20847, 10, -4 }, { 33912, 10, -4 }, { 32548, 10, -4 }, { 20036, 10, -4 }, { -11291, 10, -4 }, { 315, 10, -4 }, { -21841, 10, -4 }, { 8478, 10, -4 }, { -29884, 10, -4 }, { -18274, 10, -4 }, { -29141, 10, -4 }, { -12551, 10, -4 }, { -31451, 10, -4 } }, z { { 6427, 10, -4 }, { -3728, 10, -4 }, { 856, 10, -3 }, { 5492, 10, -4 }, { -10895, 10, -4 }, { -3712, 10, -4 }, { -2347, 10, -4 }, { 6945, 10, -4 }, { 872, 10, -4 }, { -16106, 10, -4 }, { -527, 10, -3 }, { 3616, 10, -4 }, { -2413, 10, -4 }, { 1394, 10, -4 }, { -4083, 10, -4 }, { 14878, 10, -4 }, { -10009, 10, -4 }, { 6763, 10, -4 }, { -5463, 10, -4 }, { 1001, 10, -3 }, { -221, 10, -3 }, { 3649, 10, -4 }, { -2371, 10, -4 }, { 5019, 10, -4 }, { -7989, 10, -4 }, { 16433, 10, -4 }, { -25293, 10, -4 }, { -16559, 10, -4 }, { -16097, 10, -4 }, { 9682, 10, -4 }, { -8476, 10, -4 }, { 24358, 10, -4 }, { -19489, 10, -4 }, { 11448, 10, -4 }, { -10155, 10, -4 }, { 15855, 10, -4 }, { -573, 10, -3 }, { 5964, 10, -4 }, { -4698, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0320A35000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 379122, 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 { 50946, 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 { "10319926 262 17489036963179554177", "10378564 45 11819266738263583896", "10622 236 16590533576396699882", "10670039 82 8069759506612983702", "10753850 27 18113897160754305153", "11069576 57 16154815848682652042", "12107183 9 18267878198601534881", "12166972 35 17748829626477614934", "12596602 18 17917992767581905794", "12760667 363 18409166615137969107", "12895836 83 11169919398219121377", "12895837 130 8790012178010392786", "13533116 47 18338518654656662673", "13540713 5 18263948607740898772", "13551218 46 18343585144471883279", "1361 4 17973450094521312779", "13685833 64 18408887338709714962", "1420 369 18410575088979158214", "14211702 104 18263930019781421875", "14216079 64 18411135844953799799", "14251751 18 18343581845588437609", "14341114 176 17561080289990012368", "14528608 73 8214147339344112659", "14556957 393 16154288100159863006", "14565420 104 17770770510624600832", "15183329 4 13623523528916408742", "15188451 53 18272365382562530675", "15348495 7 17703784851243375067", "15728490 51 18340482361787381722", "17857418 61 18411419544470011463", "1813 80 18113901558996385260", "18222031 100 18187367610555449828", "193927 3 18260556640343643913", "19784866 240 18260552225249294677", "1979834 28 17346611775941371271", "20028762 73 18413388743778485782", "20403669 9 18410577283797500662", "21585480 29 17486751224893362518", "22061861 79 15863788400274196987", "221357 26 13334736825693460350", "22289505 5 12035450528415827574", "229767 44 17988920102332365343", "23522609 53 18119564030773671972", "23559900 14 17749956699237842729", "270888 7 10375861983664990786", "2748736 6 10375866355604367642", "2767999 5 11024105434508027050", "2838139 119 8358258125004702074", "3004659 81 18333737939523229116", "312425 54 17845661352040784867", "3383291 50 18335984272430109843", "3388396 114 16226920811803800014", "3472631 163 8934995962633068289", "34797466 226 13190346750909534219", "351380 3 18260266339019346370", "3729539 64 16515673412844590659", "44062 13 18114175294658338789", "463206 1 18337390555974802667", "465052 167 18335709368019177063", "5104073 3 18060421313162884969", "543368 44 9367347029426060619", "559249 180 18408884015180377281", "56616090 89 18409163294965206272", "59682541 52 13479123567661217002", "636775 8 17914061894515162670", "6712543 237 16702015361801699127", "7808743 9 9223223031628404316", "7970288 3 18335136488186302522", "960060 61 16153426155783517460" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44754, 10, -2 }, { 1755, 10, -2 }, { 263, 10, -2 }, { 111, 10, -2 }, { 293, 10, -2 }, { 65, 10, -2 }, { 3, 10, -2 }, { -1427, 10, -2 }, { -333, 10, -2 }, { -4, 10, -2 }, { 6, 10, -1 }, { -119, 10, -2 }, { 14, 10, -2 }, { -78, 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 { 997395, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2384, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 17, 12, 11, 15, 4, 16, 7, 3, 8, 5, 2, 6, 14, 9, 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 { "33", "1 -0.57", "11 0.23", "12 -0.15", "14 0.71", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.73", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "25 0.37", "26 0.27", "3 0.03", "30 0.27", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.03", "5 -0.57", "6 0.48", "7 0.01", "8 -0.15", "9 -0.24" } }, { 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 { "10", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "3 3 5 7 cation", "5 3 5 7 8 11 rings", "5 4 9 12 13 15 rings", "6 12 13 18 19 22 23 rings", "6 8 11 16 17 20 21 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }