PC-Compounds ::= { { id { id cid 5352624 }, 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 { s, f, o, o, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 24 }, aid2 { 23, 24, 15, 18, 38, 18, 6, 7, 10, 8, 11, 9, 14, 9, 12, 13, 18, 25, 26, 15, 27, 16, 28, 17, 29, 30, 31, 32, 16, 33, 19, 20, 21, 34, 22, 35, 23, 36, 23, 37, 39, 40, 41 }, order { single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 7, lbottom 8, right 13, rtop 29, rbottom 17, 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, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -62953, 10, -4 }, { 15614, 10, -4 }, { 61234, 10, -4 }, { 41877, 10, -4 }, { 26562, 10, -4 }, { 18313, 10, -4 }, { 18269, 10, -4 }, { 4742, 10, -4 }, { 4452, 10, -4 }, { 41371, 10, -4 }, { 22138, 10, -4 }, { -5184, 10, -4 }, { -6622, 10, -4 }, { 21781, 10, -4 }, { 12197, 10, -4 }, { -1342, 10, -4 }, { -20388, 10, -4 }, { 47707, 10, -4 }, { -25914, 10, -4 }, { -27568, 10, -4 }, { -38952, 10, -4 }, { -40605, 10, -4 }, { -46298, 10, -4 }, { -60429, 10, -4 }, { 44619, 10, -4 }, { 451, 10, -2 }, { 32545, 10, -4 }, { -15731, 10, -4 }, { -5968, 10, -4 }, { 32591, 10, -4 }, { 17284, 10, -4 }, { 18215, 10, -4 }, { -8898, 10, -4 }, { -20296, 10, -4 }, { -23244, 10, -4 }, { -43203, 10, -4 }, { -46173, 10, -4 }, { 65667, 10, -4 }, { -56871, 10, -4 }, { -69939, 10, -4 }, { -53202, 10, -4 } }, y { { -1774, 10, -4 }, { -4259, 10, -3 }, { 457, 10, -3 }, { 5501, 10, -4 }, { 567, 10, -3 }, { -6518, 10, -4 }, { 16321, 10, -4 }, { -2999, 10, -4 }, { 11634, 10, -4 }, { 5049, 10, -4 }, { -19854, 10, -4 }, { -12618, 10, -4 }, { 19118, 10, -4 }, { 30797, 10, -4 }, { -29632, 10, -4 }, { -26043, 10, -4 }, { 14022, 10, -4 }, { 51, 10, -2 }, { 12129, 10, -4 }, { 112, 10, -2 }, { 7289, 10, -4 }, { 6361, 10, -4 }, { 4407, 10, -4 }, { -17137, 10, -4 }, { -3854, 10, -4 }, { 13779, 10, -4 }, { -22829, 10, -4 }, { -10558, 10, -4 }, { 29971, 10, -4 }, { 32381, 10, -4 }, { 35528, 10, -4 }, { 35978, 10, -4 }, { -3382, 10, -3 }, { 14352, 10, -4 }, { 1268, 10, -3 }, { 591, 10, -3 }, { 4164, 10, -4 }, { 4564, 10, -4 }, { -14991, 10, -4 }, { -2248, 10, -3 }, { -23551, 10, -4 } }, z { { -2205, 10, -4 }, { 2894, 10, -4 }, { -6726, 10, -4 }, { -18639, 10, -4 }, { 4698, 10, -4 }, { 383, 10, -3 }, { 429, 10, -3 }, { 2879, 10, -4 }, { 3154, 10, -4 }, { 5789, 10, -4 }, { 3849, 10, -4 }, { 1933, 10, -4 }, { 247, 10, -3 }, { 4842, 10, -4 }, { 29, 10, -2 }, { 1949, 10, -4 }, { 1327, 10, -4 }, { -7908, 10, -4 }, { -11243, 10, -4 }, { 12841, 10, -4 }, { -12324, 10, -4 }, { 1176, 10, -3 }, { -822, 10, -4 }, { -11537, 10, -4 }, { 11267, 10, -4 }, { 11262, 10, -4 }, { 4538, 10, -4 }, { 1144, 10, -4 }, { 2728, 10, -4 }, { 5416, 10, -4 }, { 13633, 10, -4 }, { -4122, 10, -4 }, { 1211, 10, -4 }, { -20277, 10, -4 }, { 22702, 10, -4 }, { -22234, 10, -4 }, { 20836, 10, -4 }, { -15476, 10, -4 }, { -21646, 10, -4 }, { -12273, 10, -4 }, { -642, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0051ACB000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 751866, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35659, 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 { "10366900 7 18260551130075046953", "10693767 8 18130786703282651950", "1100329 8 18341047535917009072", "11405975 8 10879695607844863653", "11488393 25 17915760698632505934", "11963148 33 18260260893513434379", "12011746 2 18335424573069695633", "12236239 1 17632296791892657929", "12596602 18 17131549548628268233", "12788726 201 17417813890889822761", "13009979 54 17486489296096382603", "13140716 1 18267860756348657032", "13257819 37 18261973919886285222", "13583140 156 16660371389280523000", "13836976 161 18260832617757168324", "13862211 1 18411697660835089824", "13911987 19 18261692444630233412", "14617045 38 18410013247908254983", "14787075 74 18334575724587032027", "14790565 3 18338814355035238240", "15475509 35 14045731604467905509", "15537594 2 18272367573375926527", "16945 1 18411415090399365944", "173720 79 17967805068600358832", "19591789 44 18265903634093210114", "20028762 73 18201715214695095623", "20511986 3 12829483805163999245", "20645477 70 18189608359254544299", "21054139 6 18341327872642866663", "21267235 1 18272655683960921645", "21344244 181 17918007074197564486", "21521721 280 18341056318887941104", "221490 88 18192710034227736859", "22393880 68 18343858910029887213", "22956985 138 17681818632230504258", "23559900 14 17905591225629353043", "23569917 315 18410294688457636570", "23569943 247 17629500596379366070", "23598288 3 17487614122741513721", "2748010 2 18194402431868208992", "283562 15 18270407079561428224", "3060560 45 18408882945391038540", "3178227 256 18337965565948082017", "33382 64 15554457270994053236", "335352 9 18410577314790439804", "350125 39 18264775530678097601", "474229 33 18334860527915321306", "484989 97 18193283107176481794", "59755656 215 18410012156548971687", "6669772 16 18342452703693689684", "9709674 26 18261673671770722443" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47875, 10, -2 }, { 1183, 10, -2 }, { 321, 10, -2 }, { 114, 10, -2 }, { 809, 10, -2 }, { 292, 10, -2 }, { -26, 10, -2 }, { -47, 10, -2 }, { -394, 10, -2 }, { -176, 10, -2 }, { 52, 10, -2 }, { 22, 10, -2 }, { -22, 10, -2 }, { -73, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1033354, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2692, 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 "2010.05.05" }, value ivec { 1, 5, 2, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.33", "10 0.2", "11 -0.15", "12 -0.15", "13 -0.18", "14 0.14", "15 0.19", "16 -0.15", "17 0.03", "18 0.66", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.1", "24 0.23", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.5", "4 -0.57", "5 -0.17", "6 0.03", "7 -0.14", "8 0.03", "9 -0.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 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 { "7", "1 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 18 anion", "5 5 6 7 8 9 rings", "6 17 19 20 21 22 23 rings", "6 6 8 11 12 15 16 rings" } } }, count { heavy-atom 24, 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 } } }