PC-Compounds ::= { { id { id cid 69157239 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 6, 8, 7, 9, 10, 17, 16, 16, 18, 19, 7, 10, 12, 9, 20, 21, 22, 23, 13, 12, 13, 14, 24, 25, 15, 26, 16, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 11, lbottom 26, right 15, rtop 16, rbottom 27, parity any, type planar } }, 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 }, conformers { { x { { 40224, 10, -4 }, { 21561, 10, -4 }, { 30627, 10, -4 }, { -4258, 10, -3 }, { -47535, 10, -4 }, { 26637, 10, -4 }, { 17592, 10, -4 }, { 4383, 10, -3 }, { 35291, 10, -4 }, { 21959, 10, -4 }, { -799, 10, -4 }, { 3869, 10, -4 }, { 823, 10, -3 }, { -15102, 10, -4 }, { -24555, 10, -4 }, { -3893, 10, -3 }, { 24949, 10, -4 }, { -43497, 10, -4 }, { -61771, 10, -4 }, { 54399, 10, -4 }, { 42683, 10, -4 }, { 38388, 10, -4 }, { 36108, 10, -4 }, { -2867, 10, -4 }, { 4034, 10, -4 }, { -18209, 10, -4 }, { -22396, 10, -4 }, { 33272, 10, -4 }, { 18972, 10, -4 }, { 19367, 10, -4 }, { -47768, 10, -4 }, { -32672, 10, -4 }, { -47461, 10, -4 }, { -64768, 10, -4 }, { -64153, 10, -4 }, { -6731, 10, -3 } }, y { { -2254, 10, -4 }, { -24158, 10, -4 }, { 23029, 10, -4 }, { 12786, 10, -4 }, { -5437, 10, -4 }, { -471, 10, -4 }, { -11077, 10, -4 }, { -15246, 10, -4 }, { -2585, 10, -3 }, { 12607, 10, -4 }, { 4524, 10, -4 }, { -8571, 10, -4 }, { 1509, 10, -3 }, { 7174, 10, -4 }, { -1189, 10, -4 }, { 2827, 10, -4 }, { 3605, 10, -3 }, { -17484, 10, -4 }, { -2349, 10, -4 }, { -1684, 10, -3 }, { -15409, 10, -4 }, { -35829, 10, -4 }, { -25407, 10, -4 }, { -17068, 10, -4 }, { 25056, 10, -4 }, { 16812, 10, -4 }, { -10898, 10, -4 }, { 43104, 10, -4 }, { 36974, 10, -4 }, { 38932, 10, -4 }, { -26161, 10, -4 }, { -18685, 10, -4 }, { -16965, 10, -4 }, { -919, 10, -4 }, { 6704, 10, -4 }, { -10755, 10, -4 } }, z { { -75, 10, -4 }, { -1804, 10, -4 }, { 2803, 10, -4 }, { -10735, 10, -4 }, { 2811, 10, -4 }, { 125, 10, -4 }, { -824, 10, -4 }, { -4852, 10, -4 }, { 1823, 10, -4 }, { 144, 10, -3 }, { 276, 10, -4 }, { -902, 10, -4 }, { 15, 10, -2 }, { 196, 10, -4 }, { -4652, 10, -4 }, { -4472, 10, -4 }, { 4086, 10, -4 }, { 10037, 10, -4 }, { 3219, 10, -4 }, { -2501, 10, -4 }, { -15761, 10, -4 }, { -1434, 10, -4 }, { 12754, 10, -4 }, { -1605, 10, -4 }, { 2432, 10, -4 }, { 4182, 10, -4 }, { -8954, 10, -4 }, { 5031, 10, -4 }, { 13219, 10, -4 }, { -4887, 10, -4 }, { 4924, 10, -4 }, { 10626, 10, -4 }, { 20223, 10, -4 }, { 13642, 10, -4 }, { -2418, 10, -4 }, { -1063, 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 "041F417700000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 713374, 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 { 30496, 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 { "10411042 1 18196092141043860622", "10912923 1 12685087078140513221", "11370993 144 18408895027529415097", "11405975 8 18410293584597241665", "11471102 20 18411976953789020452", "12107183 9 17983024349707037377", "12236239 1 17489588957140596459", "12403259 226 18262512598404548940", "12596602 18 16702294685537662571", "12616971 3 17917989486669788549", "12730499 353 18265061399496308632", "13009979 54 17630900313092864368", "13140716 1 18195798790344835634", "13167823 11 18272647983047799351", "13533116 47 18342459266334932009", "13760787 5 18131063853606577013", "13911882 115 18044387247186111771", "13955234 65 18341328993634703496", "14341114 176 18408892841180109929", "14790565 3 17472426924439604629", "14866123 147 16970829187277296307", "15961568 22 16950848131833093468", "17844677 252 18412550899212498041", "1813 80 17916319242359950646", "18186145 218 17821721711545008309", "18785283 64 18262796397443954156", "200 152 18130504154705820331", "20369508 70 18411135814561565422", "20645477 70 18410571799013110487", "20693207 138 18187087243537844439", "21065198 57 18409448090209599245", "21065201 7 17312817174271456201", "21267235 1 18270124509362444174", "221357 26 18336541634582670245", "221490 88 18408888446758516723", "2255824 54 18342457067084894452", "22943178 12 18260258664456120285", "23557571 272 17458057162742761325", "23559900 14 18408879629496678193", "239999 70 18343026605212485158", "2748010 2 18121225539572631892", "312423 11 18201736032422606657", "33824 294 18410571808151625920", "3421961 26 18411698772983615112", "4214541 1 18336828594269489005", "42630746 31 18343299305855658088", "465052 167 18272093768414552895", "5104073 3 18341327778032176569", "5281201 14 18334293154451780805", "54040823 5 18412266095583372502", "7364860 26 18341609343699201648", "7495541 125 18334016090221755958", "77779 3 18410012148296211965", "8272917 22 18341897428176926340", "8863177 126 18188502362348185603", "9709674 26 18261114136058130851", "9999458 23 18410012182497760188" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36255, 10, -2 }, { 1115, 10, -2 }, { 293, 10, -2 }, { 76, 10, -2 }, { 1538, 10, -2 }, { 139, 10, -2 }, { 0, 10, 0 }, { -326, 10, -2 }, { -37, 10, -2 }, { -427, 10, -2 }, { -44, 10, -2 }, { 47, 10, -2 }, { -1, 10, -2 }, { 117, 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 { 761737, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2054, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 1, 8, 3, 5, 9, 11, 4, 2, 15, 13, 12, 10, 14, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.36", "10 0.08", "11 0.03", "12 -0.15", "13 -0.15", "14 -0.18", "15 -0.14", "16 0.62", "17 0.28", "18 0.3", "19 0.3", "2 -0.36", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.36", "4 -0.57", "5 -0.66", "6 0.08", "7 0.08", "8 0.28", "9 0.28" } }, { 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 { 48, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 1 2 6 7 8 9 rings", "6 6 7 10 11 12 13 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }