PC-Compounds ::= { { id { id cid 59242083 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { o, o, n, n, n, n, n, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 11, 11, 12, 12, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 16, 25, 24, 26, 9, 11, 15, 9, 13, 10, 13, 13, 18, 32, 23, 42, 43, 9, 10, 12, 14, 19, 20, 16, 27, 17, 28, 29, 30, 31, 17, 33, 23, 34, 35, 21, 36, 22, 37, 24, 40, 24, 41, 38, 39, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -42021, 10, -4 }, { 51957, 10, -4 }, { 1973, 10, -4 }, { -108, 10, -3 }, { -21681, 10, -4 }, { -4184, 10, -4 }, { 3256, 10, -3 }, { -18968, 10, -4 }, { -625, 10, -3 }, { -26538, 10, -4 }, { 14715, 10, -4 }, { -24148, 10, -4 }, { -9217, 10, -4 }, { -39321, 10, -4 }, { -2155, 10, -4 }, { -3695, 10, -3 }, { -44542, 10, -4 }, { 8846, 10, -4 }, { 24239, 10, -4 }, { 17709, 10, -4 }, { 36754, 10, -4 }, { 30225, 10, -4 }, { 1921, 10, -3 }, { 39746, 10, -4 }, { -55223, 10, -4 }, { 54344, 10, -4 }, { -18381, 10, -4 }, { -45458, 10, -4 }, { 354, 10, -3 }, { -804, 10, -4 }, { -12713, 10, -4 }, { -10179, 10, -4 }, { -54582, 10, -4 }, { 11149, 10, -4 }, { 9015, 10, -4 }, { 22458, 10, -4 }, { 10433, 10, -4 }, { 16988, 10, -4 }, { 19103, 10, -4 }, { 44147, 10, -4 }, { 31879, 10, -4 }, { 32968, 10, -4 }, { 39301, 10, -4 }, { -57644, 10, -4 }, { -55769, 10, -4 }, { -62613, 10, -4 }, { 47613, 10, -4 }, { 53962, 10, -4 }, { 64531, 10, -4 } }, y { { -2834, 10, -3 }, { -22814, 10, -4 }, { -678, 10, -3 }, { 15717, 10, -4 }, { 23, 10, -1 }, { 38111, 10, -4 }, { 41857, 10, -4 }, { -28, 10, -4 }, { 3298, 10, -4 }, { 10482, 10, -4 }, { -10854, 10, -4 }, { -13078, 10, -4 }, { 24938, 10, -4 }, { 7539, 10, -4 }, { -11491, 10, -4 }, { -15735, 10, -4 }, { -5413, 10, -4 }, { 41705, 10, -4 }, { -15772, 10, -4 }, { -9952, 10, -4 }, { -19791, 10, -4 }, { -1397, 10, -3 }, { 3818, 10, -3 }, { -1889, 10, -3 }, { -30295, 10, -4 }, { -21625, 10, -4 }, { -21399, 10, -4 }, { 15451, 10, -4 }, { -6367, 10, -4 }, { -22326, 10, -4 }, { -9451, 10, -4 }, { 4509, 10, -3 }, { -6698, 10, -4 }, { 36989, 10, -4 }, { 52528, 10, -4 }, { -16553, 10, -4 }, { -6231, 10, -4 }, { 43411, 10, -4 }, { 27453, 10, -4 }, { -2359, 10, -3 }, { -13017, 10, -4 }, { 51898, 10, -4 }, { 39941, 10, -4 }, { -40895, 10, -4 }, { -28176, 10, -4 }, { -24599, 10, -4 }, { -28041, 10, -4 }, { -1118, 10, -3 }, { -25184, 10, -4 } }, z { { -1808, 10, -4 }, { -6788, 10, -4 }, { 11848, 10, -4 }, { 5688, 10, -4 }, { -447, 10, -3 }, { -454, 10, -4 }, { -1854, 10, -4 }, { 1651, 10, -4 }, { 6227, 10, -4 }, { -3779, 10, -4 }, { 7101, 10, -4 }, { 232, 10, -3 }, { 298, 10, -4 }, { -8462, 10, -4 }, { 25134, 10, -4 }, { -2436, 10, -4 }, { -7832, 10, -4 }, { 4191, 10, -4 }, { 16028, 10, -4 }, { -6494, 10, -4 }, { 11361, 10, -4 }, { -1116, 10, -3 }, { -6401, 10, -4 }, { -2233, 10, -4 }, { -687, 10, -3 }, { -20806, 10, -4 }, { 6263, 10, -4 }, { -12731, 10, -4 }, { 32979, 10, -4 }, { 26117, 10, -4 }, { 27284, 10, -4 }, { -4698, 10, -4 }, { -11734, 10, -4 }, { 13826, 10, -4 }, { 5971, 10, -4 }, { 26706, 10, -4 }, { -1366, 10, -3 }, { -15776, 10, -4 }, { -8603, 10, -4 }, { 18361, 10, -4 }, { -21837, 10, -4 }, { -15, 10, -3 }, { -9254, 10, -4 }, { -5574, 10, -4 }, { -17602, 10, -4 }, { -1135, 10, -4 }, { -26593, 10, -4 }, { -24081, 10, -4 }, { -22663, 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 "0387F66300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1163456, 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 { 45702, 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 { "10050765 1 18337949121646809799", "10369192 42 17344032378515152832", "1100329 8 18266176137284899953", "11045515 52 18261958444528332164", "11488393 25 18049733102384216018", "11578080 2 17098580653508952349", "12173636 292 17401754229668297685", "12236239 1 17604995806073163827", "12293681 25 17681004190376894379", "12553582 1 18337382730775926339", "12788726 201 18118124662688312491", "13009979 54 17246371319477060970", "13757389 114 18055081956377126653", "13761468 95 16887812804501289398", "14784336 7 17896024478452527994", "14790565 3 17547286705650349969", "14910302 57 17768809767521689166", "15324884 4 17915148313725891099", "15475509 8 18056756530087702821", "15775530 1 17607262131276204530", "15876981 60 18191884335766200220", "15961568 22 18410003335424715224", "17818456 19 17324910466426761634", "1813 80 18343299279885686763", "19319366 153 17244142618656525529", "20028762 73 16752973658969000571", "20101258 96 18338813212061409713", "20567600 347 17829320642204497093", "20600515 1 18123438658394340105", "20642791 239 18042682797962923869", "20775438 99 17979063117828086799", "21033650 10 17831886563737837198", "21344244 246 18195813101086279596", "23557571 272 17986105215099053712", "23559900 14 18411972551062394076", "24893989 43 16179796765355921981", "255183 451 18270119153633301967", "3178227 256 18193000310510906665", "3298306 158 18048035469637903076", "3504750 166 17539674808906600946", "4017518 198 17694505154443878124", "4280585 95 18338222778823108138", "5085150 59 17978225286653805704", "531348 171 17763479313960543046", "532947 4 18192997234469822984", "57307002 85 16520469727567892035", "59755656 215 17902221549334956469", "6138700 20 18192145121743806288", "621550 5 17846212233172904442", "6669772 16 17837496619617569516", "6700243 42 17700443320101934486" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49842, 10, -2 }, { 986, 10, -2 }, { 528, 10, -2 }, { 149, 10, -2 }, { 48, 10, -2 }, { 742, 10, -2 }, { 43, 10, -2 }, { -1112, 10, -2 }, { -515, 10, -2 }, { 216, 10, -2 }, { -69, 10, -2 }, { 138, 10, -2 }, { -101, 10, -2 }, { 26, 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 { 1070532, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2747, 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 { 2, 22, 24, 44, 23, 46, 31, 26, 41, 48, 30, 50, 36, 33, 13, 35, 53, 47, 18, 52, 4, 40, 38, 9, 15, 5, 45, 32, 21, 14, 37, 3, 56, 42, 49, 25, 20, 12, 28, 39, 55, 43, 29, 51, 17, 54, 1, 27, 6, 34, 57, 7, 10, 8, 19, 11, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.36", "10 0.31", "11 0.1", "12 -0.15", "13 0.72", "14 -0.15", "15 0.37", "16 0.08", "17 -0.15", "18 0.37", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.27", "24 0.08", "25 0.28", "26 0.28", "27 0.15", "28 0.15", "3 -0.57", "32 0.4", "33 0.15", "36 0.15", "37 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.36", "43 0.36", "5 -0.62", "6 -0.87", "7 -0.99", "9 0.41" } }, { 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 { 7, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "4 4 5 6 13 cation", "6 11 19 20 21 22 24 rings", "6 4 5 8 9 10 13 rings", "6 8 10 12 14 16 17 rings" } } }, count { heavy-atom 26, 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 4 } } }