PC-Compounds ::= { { id { id cid 25237401 }, 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 }, element { s, o, o, o, o, o, n, n, n, 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 }, charge { { aid 5, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 22 }, aid2 { 2, 3, 7, 11, 18, 21, 9, 9, 8, 32, 19, 21, 12, 13, 14, 15, 16, 17, 23, 24, 15, 25, 16, 26, 27, 28, 29, 30, 31, 19, 20, 33, 22, 34, 22, 35 }, order { double, double, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single } }, stereo { planar { left 8, ltop -1, lbottom 7, right 19, rtop 33, rbottom 18, parity opposite, 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 }, conformers { { x { { -19085, 10, -4 }, { -25492, 10, -4 }, { -20578, 10, -4 }, { -10977, 10, -4 }, { 20548, 10, -4 }, { 4791, 10, -4 }, { -24131, 10, -4 }, { -3439, 10, -3 }, { 9081, 10, -4 }, { 2513, 10, -3 }, { -2067, 10, -4 }, { 3967, 10, -3 }, { 20794, 10, -4 }, { 15867, 10, -4 }, { 7196, 10, -4 }, { 2269, 10, -4 }, { 44065, 10, -4 }, { -17098, 10, -4 }, { -30572, 10, -4 }, { -9011, 10, -4 }, { 1151, 10, -4 }, { 284, 10, -3 }, { 45593, 10, -4 }, { 42027, 10, -4 }, { 27908, 10, -4 }, { 19114, 10, -4 }, { 4031, 10, -4 }, { -4774, 10, -4 }, { 54759, 10, -4 }, { 42274, 10, -4 }, { 38616, 10, -4 }, { -25826, 10, -4 }, { -37258, 10, -4 }, { -11331, 10, -4 }, { 11507, 10, -4 } }, y { { 19654, 10, -4 }, { 25204, 10, -4 }, { 26452, 10, -4 }, { -16365, 10, -4 }, { -2823, 10, -3 }, { -18061, 10, -4 }, { 3446, 10, -4 }, { -1061, 10, -4 }, { -22878, 10, -4 }, { 15054, 10, -4 }, { 17874, 10, -4 }, { 13532, 10, -4 }, { 16355, 10, -4 }, { 15162, 10, -4 }, { 17765, 10, -4 }, { 16573, 10, -4 }, { -1087, 10, -4 }, { -16775, 10, -4 }, { -10947, 10, -4 }, { -22897, 10, -4 }, { -2229, 10, -3 }, { -26479, 10, -4 }, { 19027, 10, -4 }, { 1815, 10, -3 }, { 16238, 10, -4 }, { 14109, 10, -4 }, { 18681, 10, -4 }, { 16541, 10, -4 }, { -1794, 10, -4 }, { -5868, 10, -4 }, { -6775, 10, -4 }, { 346, 10, -4 }, { -14841, 10, -4 }, { -24575, 10, -4 }, { -31481, 10, -4 } }, z { { -4652, 10, -4 }, { 7197, 10, -4 }, { -17458, 10, -4 }, { -3147, 10, -4 }, { -12543, 10, -4 }, { -23956, 10, -4 }, { -6531, 10, -4 }, { 2714, 10, -4 }, { -13056, 10, -4 }, { 4345, 10, -4 }, { -1186, 10, -4 }, { 7299, 10, -4 }, { -8849, 10, -4 }, { 14773, 10, -4 }, { -11615, 10, -4 }, { 12008, 10, -4 }, { 7468, 10, -4 }, { 8979, 10, -4 }, { 10109, 10, -4 }, { 18269, 10, -4 }, { -1581, 10, -4 }, { 11412, 10, -4 }, { -124, 10, -4 }, { 16969, 10, -4 }, { -17064, 10, -4 }, { 25091, 10, -4 }, { -21966, 10, -4 }, { 20279, 10, -4 }, { 969, 10, -3 }, { -2223, 10, -4 }, { 15079, 10, -4 }, { -1619, 10, -3 }, { 17953, 10, -4 }, { 2869, 10, -3 }, { 15498, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0181179900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 363414, 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 { 55939, 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 { "104564 63 18337676429245216704", "10759866 29 17752215130618176908", "11321824 6 17404591459547075287", "11578080 2 17099164317841566471", "12422481 6 18337971003518779121", "14251711 518 16176804315463078823", "14251745 187 18338229358623283024", "16752209 62 18043787957440590889", "16945 1 17970051447532813793", "17492 54 17469054262957619741", "19777482 4 16834580468032319815", "20691752 17 17895493427262846065", "20905425 154 18411702062723075751", "23419403 2 18055094089274187222", "23559900 14 18193267714715839400", "2748010 2 18263651662639068917", "34934 24 17467071181989226173", "4340502 62 18269565936107610137", "465052 167 17390522040677160427", "469060 322 15519920614164722990", "5845 1 15251792269869729364", "59755656 215 18412821370387726285", "81228 2 17761463160972882081", "90525 40 18187355554097148137" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41231, 10, -2 }, { 522, 10, -2 }, { 392, 10, -2 }, { 174, 10, -2 }, { 365, 10, -2 }, { 79, 10, -2 }, { 51, 10, -2 }, { -76, 10, -2 }, { -17, 10, -1 }, { -123, 10, -2 }, { 82, 10, -2 }, { 8, 10, -2 }, { 58, 10, -2 }, { 94, 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 { 859179, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2349, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 44, 55, 29, 59, 33, 70, 79, 49, 67, 28, 74, 69, 17, 20, 78, 72, 2, 53, 39, 73, 56, 26, 6, 51, 57, 27, 60, 41, 66, 38, 58, 9, 35, 65, 48, 18, 36, 68, 71, 34, 4, 54, 19, 62, 40, 46, 32, 61, 64, 7, 21, 16, 24, 47, 10, 11, 75, 52, 23, 42, 30, 25, 50, 76, 45, 43, 14, 3, 13, 77, 22, 37, 15, 63, 12, 31, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 1.45", "10 -0.14", "11 -0.01", "12 0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "18 0.05", "19 0.47", "2 -0.65", "20 -0.15", "21 0.22", "22 -0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.65", "32 0.42", "33 0.06", "34 0.15", "35 0.15", "4 -0.28", "5 -0.52", "6 -0.52", "7 -0.58", "8 -0.43", "9 0.96" } }, { 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 { 6, 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 { "11", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "5 4 18 20 21 22 rings", "6 10 11 13 14 15 16 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }