PC-Compounds ::= { { id { id cid 74057 }, 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 }, element { si, si, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 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 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -11776, 10, -4 }, { 11776, 10, -4 }, { -17319, 10, -4 }, { -17319, 10, -4 }, { -17318, 10, -4 }, { 17319, 10, -4 }, { 17318, 10, -4 }, { 17319, 10, -4 }, { -1368, 10, -3 }, { -28245, 10, -4 }, { -13679, 10, -4 }, { -28245, 10, -4 }, { -13681, 10, -4 }, { -1368, 10, -3 }, { -13679, 10, -4 }, { -13678, 10, -4 }, { -28243, 10, -4 }, { 28245, 10, -4 }, { 13681, 10, -4 }, { 1368, 10, -3 }, { 13679, 10, -4 }, { 13679, 10, -4 }, { 28244, 10, -4 }, { 1368, 10, -3 }, { 28246, 10, -4 }, { 13681, 10, -4 } }, y { { -1, 10, -4 }, { 0, 10, 0 }, { 1391, 10, -3 }, { -16481, 10, -4 }, { 2572, 10, -4 }, { 1648, 10, -3 }, { -2571, 10, -4 }, { -13908, 10, -4 }, { 12584, 10, -4 }, { 14413, 10, -4 }, { 23564, 10, -4 }, { -17077, 10, -4 }, { -18147, 10, -4 }, { -24682, 10, -4 }, { -5416, 10, -4 }, { 121, 10, -2 }, { 2666, 10, -4 }, { 17075, 10, -4 }, { 24681, 10, -4 }, { 18147, 10, -4 }, { -121, 10, -2 }, { 5416, 10, -4 }, { -2664, 10, -4 }, { -23563, 10, -4 }, { -14411, 10, -4 }, { -12582, 10, -4 } }, z { { 0, 10, 0 }, { 0, 10, 0 }, { -10999, 10, -4 }, { -6545, 10, -4 }, { 17545, 10, -4 }, { 6545, 10, -4 }, { -17545, 10, -4 }, { 10999, 10, -4 }, { -21235, 10, -4 }, { -11396, 10, -4 }, { -7348, 10, -4 }, { -6782, 10, -4 }, { -16732, 10, -4 }, { -278, 10, -4 }, { 24082, 10, -4 }, { 21514, 10, -4 }, { 1818, 10, -3 }, { 6782, 10, -4 }, { 279, 10, -4 }, { 16732, 10, -4 }, { -21514, 10, -4 }, { -24082, 10, -4 }, { -18179, 10, -4 }, { 735, 10, -3 }, { 11396, 10, -4 }, { 21235, 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 "0001214900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -5682, 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 { 0, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12423570 1 12648522328477897965", "12932764 1 18408045108407566340", "13380535 239 18059017322697437357", "15310529 11 17677635101759455886", "15557651 10 18048070490441979700", "15775835 57 18408041809872689508", "16945 1 17466471574272999430", "20082192 1 18202845456639229060", "20511035 2 17823696352402037781", "20711978 78 17313403234879570307", "207724 885 17486525644361896834", "21922407 69 18189042247888623362", "23235687 12 18201439219927297003", "23552333 60 18198329844167920267", "24536 1 17489586761842582924", "5084963 1 18053374676627273976" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20106, 10, -2 }, { 312, 10, -2 }, { 171, 10, -2 }, { 171, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 32545, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1407, 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 "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 0.24", "2 0.24", "3 -0.08", "4 -0.08", "5 -0.08", "6 -0.08", "7 -0.08", "8 -0.08" } }, { 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 { 1, 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 { "0" } } }, count { heavy-atom 8, 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 1 } } }