PC-Compounds ::= { { id { id cid 9661 }, 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 }, element { o, o, n, 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, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 13 }, aid2 { 4, 12, 12, 12, 26, 27, 5, 6, 10, 7, 14, 15, 8, 16, 17, 9, 18, 19, 9, 20, 21, 22, 23, 11, 24, 25, 13, 28 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, 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 }, conformers { { x { { 3269, 10, -4 }, { 11704, 10, -4 }, { 13965, 10, -4 }, { -1589, 10, -4 }, { -8554, 10, -4 }, { -11433, 10, -4 }, { -21206, 10, -4 }, { -24058, 10, -4 }, { -30834, 10, -4 }, { 10447, 10, -4 }, { 20213, 10, -4 }, { 9788, 10, -4 }, { 28289, 10, -4 }, { -1956, 10, -4 }, { -11225, 10, -4 }, { -14518, 10, -4 }, { -7394, 10, -4 }, { -1851, 10, -3 }, { -26206, 10, -4 }, { -31079, 10, -4 }, { -21556, 10, -4 }, { -34692, 10, -4 }, { -39457, 10, -4 }, { 1552, 10, -3 }, { 6962, 10, -4 }, { 12137, 10, -4 }, { 19005, 10, -4 }, { 35447, 10, -4 } }, y { { -5261, 10, -4 }, { -19322, 10, -4 }, { -24035, 10, -4 }, { 3529, 10, -4 }, { 15369, 10, -4 }, { -4156, 10, -4 }, { 11116, 10, -4 }, { -8363, 10, -4 }, { 3549, 10, -4 }, { 8386, 10, -4 }, { 15058, 10, -4 }, { -16415, 10, -4 }, { 20545, 10, -4 }, { 20118, 10, -4 }, { 22998, 10, -4 }, { 25, 10, -2 }, { -12972, 10, -4 }, { 479, 10, -3 }, { 19976, 10, -4 }, { -1307, 10, -3 }, { -15913, 10, -4 }, { 10353, 10, -4 }, { 97, 10, -4 }, { 701, 10, -4 }, { 15644, 10, -4 }, { -21202, 10, -4 }, { -32728, 10, -4 }, { 25411, 10, -4 } }, z { { -6921, 10, -4 }, { 9238, 10, -4 }, { -13153, 10, -4 }, { 327, 10, -3 }, { -3612, 10, -4 }, { 12237, 10, -4 }, { -11087, 10, -4 }, { 47, 10, -2 }, { -1994, 10, -4 }, { 11367, 10, -4 }, { 2731, 10, -4 }, { -2522, 10, -4 }, { -4256, 10, -4 }, { -10968, 10, -4 }, { 3811, 10, -4 }, { 20428, 10, -4 }, { 17223, 10, -4 }, { -19632, 10, -4 }, { -15164, 10, -4 }, { 11679, 10, -4 }, { -2847, 10, -4 }, { 5697, 10, -4 }, { -781, 10, -3 }, { 1723, 10, -3 }, { 18846, 10, -4 }, { -2272, 10, -3 }, { -11767, 10, -4 }, { -1046, 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 "000025BD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 264052, 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 { 20297, 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 { "1 1 18412820313509260140", "107287 299 18411981390347844801", "12138202 78 18410012091791834644", "12138202 97 17968922197915022511", "12423570 1 11221331758695661513", "12524768 44 18334011662337210157", "13024252 1 15939199655227330160", "13839132 238 17895464848097044181", "14648413 74 18264482880392083669", "14817 1 14750629874845319418", "14993402 34 17903636633088784925", "15219456 202 18334576836893793329", "15490181 7 18053363677010157800", "15775835 57 18268991067023297336", "161256 15 18335431118895039457", "16945 1 18190452770983237225", "17954114 43 18059848489248188620", "17990270 104 18197490732038389375", "20379382 53 18127715775848000745", "20645476 183 17533223209338589084", "20645477 56 18049723224682751280", "20645477 70 18341322315662074135", "20711985 344 16973924316951827514", "20871998 184 17760377981655740778", "21501502 16 18338793425489935649", "21524375 3 18265889349148125520", "21947302 44 18263067851971540093", "23418878 81 18343292669909457924", "23419403 2 17400423017935670346", "23552423 10 18336540500331372385", "23559900 14 17327721917701787002", "2748010 2 18336271248504421521", "3250762 1 18335705975227108529", "5084963 1 17912930774803113409", "528862 383 18340759382181496914", "68250623 7 18041540529586822930", "7364860 26 18341894039378937124" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25081, 10, -2 }, { 377, 10, -2 }, { 237, 10, -2 }, { 118, 10, -2 }, { 56, 10, -2 }, { 114, 10, -2 }, { 1, 10, -2 }, { -182, 10, -2 }, { -33, 10, -2 }, { -147, 10, -2 }, { -65, 10, -2 }, { 0, 10, 0 }, { 25, 10, -2 }, { 54, 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 { 504409, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1437, 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, 14, 20, 25, 13, 17, 7, 15, 18, 12, 4, 24, 22, 8, 11, 16, 23, 3, 19, 9, 10, 2, 21, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.43", "10 0.2", "11 -0.2", "12 0.78", "13 -0.18", "2 -0.57", "26 0.37", "27 0.37", "28 0.18", "3 -0.8", "4 0.28" } }, { 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 { 42, 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 { "4", "1 13 hydrophobe", "1 2 acceptor", "1 3 donor", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 13, 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 } } }