PC-Compounds ::= { { id { id cid 70540801 }, 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, o, o, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 11, 12, 19, 6, 7, 23, 8, 19, 30, 8, 11, 13, 14, 22, 12, 10, 11, 15, 12, 16, 24, 25, 26, 27, 28, 29, 17, 31, 18, 32, 18, 33, 34, 20, 21, 35, 36, 37, 38, 39 }, order { double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { -12078, 10, -4 }, { -7309, 10, -4 }, { 25322, 10, -4 }, { 13009, 10, -4 }, { 15547, 10, -4 }, { 25, 10, -2 }, { 21895, 10, -4 }, { 3466, 10, -4 }, { -22878, 10, -4 }, { -21678, 10, -4 }, { -10924, 10, -4 }, { -8421, 10, -4 }, { 15228, 10, -4 }, { 34962, 10, -4 }, { -35551, 10, -4 }, { -33124, 10, -4 }, { -46939, 10, -4 }, { -45728, 10, -4 }, { 25736, 10, -4 }, { 37864, 10, -4 }, { 491, 10, -2 }, { 24339, 10, -4 }, { 11199, 10, -4 }, { 21929, 10, -4 }, { 608, 10, -3 }, { 12487, 10, -4 }, { 4199, 10, -3 }, { 39732, 10, -4 }, { 33318, 10, -4 }, { 1556, 10, -3 }, { -36771, 10, -4 }, { -32436, 10, -4 }, { -56757, 10, -4 }, { -546, 10, -2 }, { 41417, 10, -4 }, { 34786, 10, -4 }, { 45821, 10, -4 }, { 5763, 10, -3 }, { 52505, 10, -4 } }, y { { -24629, 10, -4 }, { 25497, 10, -4 }, { 9209, 10, -4 }, { -15828, 10, -4 }, { 11029, 10, -4 }, { -7324, 10, -4 }, { -20142, 10, -4 }, { 5305, 10, -4 }, { -4717, 10, -4 }, { 8353, 10, -4 }, { -13118, 10, -4 }, { 13992, 10, -4 }, { -31172, 10, -4 }, { -2493, 10, -3 }, { -9961, 10, -4 }, { 16211, 10, -4 }, { -2112, 10, -4 }, { 10955, 10, -4 }, { 1262, 10, -3 }, { 19272, 10, -4 }, { 21491, 10, -4 }, { -11947, 10, -4 }, { -2286, 10, -3 }, { -34811, 10, -4 }, { -27567, 10, -4 }, { -39695, 10, -4 }, { -2818, 10, -3 }, { -16906, 10, -4 }, { -33339, 10, -4 }, { 17618, 10, -4 }, { -20125, 10, -4 }, { 26431, 10, -4 }, { -6197, 10, -4 }, { 17056, 10, -4 }, { 12943, 10, -4 }, { 28906, 10, -4 }, { 27886, 10, -4 }, { 26304, 10, -4 }, { 11993, 10, -4 } }, z { { -8679, 10, -4 }, { 9165, 10, -4 }, { -15108, 10, -4 }, { -3619, 10, -4 }, { 5951, 10, -4 }, { -1496, 10, -4 }, { 6828, 10, -4 }, { 2989, 10, -4 }, { -2615, 10, -4 }, { 2048, 10, -4 }, { -4585, 10, -4 }, { 507, 10, -3 }, { 14945, 10, -4 }, { 642, 10, -4 }, { -5462, 10, -4 }, { 3886, 10, -4 }, { -3628, 10, -4 }, { 1042, 10, -4 }, { -3314, 10, -4 }, { 2952, 10, -4 }, { -7012, 10, -4 }, { 13674, 10, -4 }, { -10753, 10, -4 }, { 22806, 10, -4 }, { 19777, 10, -4 }, { 8624, 10, -4 }, { 8385, 10, -4 }, { -5092, 10, -4 }, { -6191, 10, -4 }, { 13708, 10, -4 }, { -9112, 10, -4 }, { 7516, 10, -4 }, { -5842, 10, -4 }, { 2469, 10, -4 }, { 11164, 10, -4 }, { 7173, 10, -4 }, { -15274, 10, -4 }, { -2132, 10, -4 }, { -11269, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04345E0100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 679213, 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 { 50768, 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 { "10759866 29 18409449180466556749", "10967382 1 18342453764117887169", "1100329 8 18409443661851040714", "12236239 1 17969214698252695080", "12644460 14 18335709295036199945", "12788726 201 17632024048368273769", "13140716 1 18268997497021564147", "14181834 199 18336272219525869846", "14790565 3 18129395804215438145", "14955137 171 17405462934323701522", "15196674 1 18341611495567247397", "15536298 74 18342736291166406490", "16945 1 18198332060724264859", "1813 80 17824810149661136298", "19591789 44 17690563413193516715", "19784866 9 18408317808982512312", "20600515 1 17408803216605514530", "20612939 158 18408602530827768207", "20739085 24 18194990473163141329", "21267235 1 18341618053893007863", "21501502 16 18341610378670002649", "2255824 54 18261674770707798290", "2334 1 18342734118303169443", "23366157 5 18114744837359957866", "23402539 116 18200028585718071468", "23463225 33 18340482249675198403", "23559900 14 17916023443493526670", "25147074 1 18272647914412458505", "2748010 2 18343859992498289077", "335352 9 18053663569255026717", "34934 24 18201435934277393732", "350125 39 18267306426115153252", "3759504 43 17970350532133478640", "394222 165 18334856121410874778", "4340502 62 17676490575107088571", "474 4 18041282157508209516", "5104073 3 18338524045663208337", "59554788 191 17978218370827141533", "59755656 215 18342745117978321548", "6138700 20 18410860933050744222", "7097593 13 17830451683403750595", "7364860 26 18340767057572956426", "90316 7 17181644079578314746", "9981440 41 18121215644010154618" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4046, 10, -1 }, { 833, 10, -2 }, { 327, 10, -2 }, { 99, 10, -2 }, { 135, 10, -2 }, { 142, 10, -2 }, { 2, 10, -2 }, { -343, 10, -2 }, { -118, 10, -2 }, { -33, 10, -1 }, { 66, 10, -2 }, { -36, 10, -2 }, { 18, 10, -2 }, { -139, 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 { 861242, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2244, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 3, 8, 6, 9, 11, 4, 2, 7, 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 { "24", "1 -0.57", "10 0.09", "11 0.47", "12 0.47", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.57", "20 0.06", "23 0.4", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.87", "5 -0.54", "6 0.11", "7 0.37", "8 0.12", "9 0.09" } }, { 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 { 5, 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 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "3 7 13 14 hydrophobe", "6 6 8 9 10 11 12 rings", "6 9 10 15 16 17 18 rings" } } }, count { heavy-atom 21, 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 24 } } }