PC-Compounds ::= { { id { id cid 1489253 }, 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 }, element { s, o, o, o, n, n, 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, 1, 1, 1, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 2, 3, 8, 12, 10, 9, 10, 11, 7, 10, 22, 8, 9, 20, 21, 13, 14, 23, 24, 15, 16, 25, 26, 27, 28, 29, 30, 17, 31, 18, 32, 19, 33, 19, 34, 35 }, order { double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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, 30, 31, 32, 33, 34, 35 }, conformers { { x { { -10346, 10, -4 }, { -8624, 10, -4 }, { -7206, 10, -4 }, { 40724, 10, -4 }, { 33866, 10, -4 }, { 18397, 10, -4 }, { 1226, 10, -3 }, { -2344, 10, -4 }, { 21521, 10, -4 }, { 32256, 10, -4 }, { 46322, 10, -4 }, { -2777, 10, -3 }, { 1996, 10, -3 }, { 48789, 10, -4 }, { -33523, 10, -4 }, { -34635, 10, -4 }, { -47069, 10, -4 }, { -48181, 10, -4 }, { -54397, 10, -4 }, { -5038, 10, -4 }, { -5941, 10, -4 }, { 13608, 10, -4 }, { 46492, 10, -4 }, { 54405, 10, -4 }, { 23236, 10, -4 }, { 25775, 10, -4 }, { 9525, 10, -4 }, { 49009, 10, -4 }, { 40953, 10, -4 }, { 58391, 10, -4 }, { -27943, 10, -4 }, { -29939, 10, -4 }, { -51906, 10, -4 }, { -53884, 10, -4 }, { -64941, 10, -4 } }, y { { 462, 10, -4 }, { 12728, 10, -4 }, { -12495, 10, -4 }, { 2125, 10, -3 }, { -1398, 10, -4 }, { 14699, 10, -4 }, { 2535, 10, -4 }, { 1972, 10, -4 }, { -7216, 10, -4 }, { 12701, 10, -4 }, { -8513, 10, -4 }, { -34, 10, -4 }, { -21923, 10, -4 }, { -12342, 10, -4 }, { -1225, 10, -3 }, { 11821, 10, -4 }, { -12637, 10, -4 }, { 11434, 10, -4 }, { -795, 10, -4 }, { -6704, 10, -4 }, { 1102, 10, -3 }, { 23623, 10, -4 }, { -17318, 10, -4 }, { -1879, 10, -4 }, { -27114, 10, -4 }, { -25643, 10, -4 }, { -2472, 10, -3 }, { -3483, 10, -4 }, { -18983, 10, -4 }, { -17501, 10, -4 }, { -21539, 10, -4 }, { 21425, 10, -4 }, { -22156, 10, -4 }, { 20656, 10, -4 }, { -1095, 10, -4 } }, z { { 6572, 10, -4 }, { 14166, 10, -4 }, { 12341, 10, -4 }, { -287, 10, -4 }, { -3222, 10, -4 }, { -4545, 10, -4 }, { -6532, 10, -4 }, { -9028, 10, -4 }, { -5751, 10, -4 }, { -238, 10, -3 }, { -1694, 10, -4 }, { 2342, 10, -4 }, { -7182, 10, -4 }, { 12753, 10, -4 }, { -69, 10, -4 }, { 1674, 10, -4 }, { -3374, 10, -4 }, { -163, 10, -3 }, { -4154, 10, -4 }, { -15118, 10, -4 }, { -14014, 10, -4 }, { -4632, 10, -4 }, { -8189, 10, -4 }, { -4984, 10, -4 }, { 1874, 10, -4 }, { -15675, 10, -4 }, { -8929, 10, -4 }, { 1919, 10, -3 }, { 16532, 10, -4 }, { 13738, 10, -4 }, { 404, 10, -4 }, { 3505, 10, -4 }, { -5364, 10, -4 }, { -2263, 10, -4 }, { -674, 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 "0016B96500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 375156, 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 { 30462, 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 { "106641 1 18342727538872487762", "11370993 70 18410575102170554583", "11405975 8 18408045104460869401", "12011746 2 18335992986976047566", "12107183 9 17691691086736808001", "12236239 1 17846779594205268902", "12403260 363 18335700520486949204", "12670546 56 18186513306789041249", "128620 24 15482673463677475385", "12916748 109 17749393689413160241", "13167823 11 18410291423775160335", "13533116 47 18261107444551727450", "13675066 3 17894640257552491381", "15196674 1 18410294735205222261", "15375358 24 18334018323446305971", "15788980 27 18343301470366103479", "17349148 13 18410577279454709882", "17492 89 18271814467113592431", "17834072 14 18409453599987962882", "17834072 33 18412826901683026879", "17862501 102 18410290289687328035", "18186145 218 17967250897269979007", "18222031 100 18340210687878814782", "18681886 176 18201718479465871378", "192875 21 18343304751842599760", "19489759 90 18272930488499825011", "200 152 18202565068484442695", "20645477 70 18412267220368795774", "21267235 1 18342469126910190415", "23402539 116 18334853896855126989", "23557571 272 16988003773693356752", "23559900 14 18411419539985263608", "26918003 58 18342174453577898831", "3004659 81 18410858750226078502", "3286 77 18334573555412211428", "351380 180 18408039606580957373", "4214541 1 18411139108949356501", "5104073 3 18410015454962172737", "5283173 99 18337667512798879109", "5374978 207 17989486333719155000", "633830 44 16008751333584998447", "67856867 119 18340482356849187152", "69090 78 18408041827422064271", "7495541 125 17703505614508874291", "77779 3 18412266138332169853", "9709674 26 18411149034286838431", "9971528 1 17675924317733573756", "9981440 41 16887808917282566533" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36729, 10, -2 }, { 1163, 10, -2 }, { 184, 10, -2 }, { 102, 10, -2 }, { 327, 10, -2 }, { 5, 10, -2 }, { -23, 10, -2 }, { -79, 10, -2 }, { -7, 10, -2 }, { -104, 10, -2 }, { 4, 10, -2 }, { -38, 10, -2 }, { -12, 10, -2 }, { -42, 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 { 761559, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2113, 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 { 2, 7, 11, 10, 6, 5, 4, 8, 9, 1, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 1.2", "10 0.69", "11 0.3", "12 -0.01", "13 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "22 0.37", "3 -0.65", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 -0.47", "6 -0.54", "7 -0.03", "8 0.24", "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 { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 5 6 7 9 10 rings", "6 12 15 16 17 18 19 rings" } } }, count { heavy-atom 19, 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 2 } } }