PC-Compounds ::= { { id { id cid 60085805 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 10, 11, 13, 16, 19, 7, 8, 9, 12, 19, 32, 10, 24, 25, 11, 26, 27, 12, 13, 28, 29, 30, 31, 16, 14, 15, 17, 16, 18, 20, 33, 21, 34, 22, 21, 35, 36, 23, 37, 38, 39, 40, 41 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -3828, 10, -3 }, { 11523, 10, -4 }, { 11166, 10, -4 }, { -10725, 10, -4 }, { -12637, 10, -4 }, { -12846, 10, -4 }, { -22324, 10, -4 }, { -14845, 10, -4 }, { -147, 10, -3 }, { -3644, 10, -3 }, { -29286, 10, -4 }, { -1325, 10, -4 }, { 11383, 10, -4 }, { 24013, 10, -4 }, { 23963, 10, -4 }, { 11265, 10, -4 }, { 36167, 10, -4 }, { 36041, 10, -4 }, { -16824, 10, -4 }, { 48187, 10, -4 }, { 48124, 10, -4 }, { -29996, 10, -4 }, { -34831, 10, -4 }, { -20849, 10, -4 }, { -20919, 10, -4 }, { -8096, 10, -4 }, { -12923, 10, -4 }, { -4377, 10, -3 }, { -38555, 10, -4 }, { -31263, 10, -4 }, { -31364, 10, -4 }, { -20312, 10, -4 }, { 3649, 10, -3 }, { 3625, 10, -3 }, { 57599, 10, -4 }, { 57487, 10, -4 }, { -28681, 10, -4 }, { -37533, 10, -4 }, { -36334, 10, -4 }, { -44335, 10, -4 }, { -27568, 10, -4 } }, y { { -2668, 10, -3 }, { -26795, 10, -4 }, { 24971, 10, -4 }, { 28332, 10, -4 }, { -15493, 10, -4 }, { 12219, 10, -4 }, { -13619, 10, -4 }, { -27421, 10, -4 }, { -7758, 10, -4 }, { -14396, 10, -4 }, { -27589, 10, -4 }, { 5267, 10, -4 }, { -14902, 10, -4 }, { -7375, 10, -4 }, { 6122, 10, -4 }, { 13091, 10, -4 }, { -13891, 10, -4 }, { 13144, 10, -4 }, { 23341, 10, -4 }, { -6876, 10, -4 }, { 6622, 10, -4 }, { 28848, 10, -4 }, { 4084, 10, -3 }, { -21601, 10, -4 }, { -4061, 10, -4 }, { -277, 10, -2 }, { -36316, 10, -4 }, { -14081, 10, -4 }, { -5997, 10, -4 }, { -19341, 10, -4 }, { -36961, 10, -4 }, { 6979, 10, -4 }, { -24414, 10, -4 }, { 23677, 10, -4 }, { -11947, 10, -4 }, { 12073, 10, -4 }, { 31674, 10, -4 }, { 20904, 10, -4 }, { 38226, 10, -4 }, { 44494, 10, -4 }, { 49024, 10, -4 } }, z { { 909, 10, -4 }, { -5524, 10, -4 }, { 7656, 10, -4 }, { -10682, 10, -4 }, { -1064, 10, -4 }, { 5998, 10, -4 }, { -11866, 10, -4 }, { 7114, 10, -4 }, { 161, 10, -4 }, { -6172, 10, -4 }, { 11985, 10, -4 }, { 3463, 10, -4 }, { -2503, 10, -4 }, { -1431, 10, -4 }, { 2004, 10, -4 }, { 4621, 10, -4 }, { -3896, 10, -4 }, { 2987, 10, -4 }, { -1258, 10, -4 }, { -2909, 10, -4 }, { 529, 10, -4 }, { 3915, 10, -4 }, { -4038, 10, -4 }, { -19242, 10, -4 }, { -17038, 10, -4 }, { 15749, 10, -4 }, { 995, 10, -4 }, { -14294, 10, -4 }, { 549, 10, -4 }, { 18939, 10, -4 }, { 17243, 10, -4 }, { 10516, 10, -4 }, { -6593, 10, -4 }, { 5651, 10, -4 }, { -4823, 10, -4 }, { 1295, 10, -4 }, { 14421, 10, -4 }, { 3456, 10, -4 }, { -14565, 10, -4 }, { -28, 10, -4 }, { -3617, 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 "0394D62D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 78898, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5077, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "104564 63 18412261757075189575", "10670039 82 18190758599480240420", "10688039 33 18262523722696607283", "108634 29 18341897329360848503", "10967382 1 17980763732008890632", "1100329 8 17832983845607810114", "116883 192 18339079396917499573", "12236239 1 13768743803630801599", "12293681 4 18116156747428588307", "12403259 226 18270396217229608618", "12422481 6 18127718018095489755", "12553582 1 18125438867940566918", "12730499 353 17686908211647566649", "12788726 201 18335693979193365491", "13052359 8 18336826368811798049", "13140716 1 17619619624766445826", "13149001 5 17624719867738343358", "13540713 4 18273497854238789126", "13583140 156 16950844678958772736", "138480 1 16320621939794185145", "14363568 33 17253447102372644041", "14790565 3 16896807358650617337", "14866123 147 18337390422751500539", "14955137 171 17110450143260405448", "15196674 1 18341895174052006990", "16728300 4 16090925220388103794", "16752209 62 18341604932646456434", "16945 1 18055350503580897386", "17138139 8 17769052867276944333", "17357779 13 18341321305463615983", "18785283 64 17326342524471443051", "19591789 44 18050288059872841457", "20739085 24 17905912592335973763", "21041028 32 18193001632626720583", "21236236 1 18413388731098448008", "21267235 1 18341904043196890278", "21307412 95 17554910775728544350", "21641784 216 18189351219615813716", "22182313 1 17988372490117951758", "23175994 123 18191306185633808751", "23227448 37 18338800009479725844", "2334 1 16973355350223731346", "23419403 2 17274243063141486056", "23558518 356 18260835890527295242", "23559900 14 18056757629778613494", "23566358 2 18199749146201970151", "2748010 2 18051398862526358055", "283562 15 18410288150836059587", "350125 39 18341617070277022952", "352729 6 18128259982785694746", "3759504 43 18190745232607941549", "4058900 60 17617110109145151289", "5104073 3 18342170052133129178", "59554788 170 18125161786509749700", "81228 2 18335695087490483121", "9709674 26 18342461400649166310" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43989, 10, -2 }, { 785, 10, -2 }, { 448, 10, -2 }, { 9, 10, -1 }, { 54, 10, -1 }, { 195, 10, -2 }, { -2, 10, -2 }, { 39, 10, -2 }, { -51, 10, -2 }, { -645, 10, -2 }, { 14, 10, -2 }, { -43, 10, -2 }, { -17, 10, -2 }, { 88, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 950707, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2389, 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, 2, 3, 6, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "27", "1 -0.56", "10 0.28", "11 0.28", "12 0.12", "13 0.47", "14 0.09", "15 0.09", "16 0.47", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.06", "3 -0.57", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.84", "6 -0.54", "7 0.37", "8 0.37", "9 0.11" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 23 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "6 1 5 7 8 10 11 rings", "6 14 15 17 18 20 21 rings", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 23, 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 } } }