PC-Compounds ::= { { id { id cid 17337909 }, 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 }, element { s, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 13, 16, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 11, 12, 15, 18, 14, 23, 17, 22, 14, 15, 16, 11, 16, 27, 10, 12, 13, 11, 14, 15, 24, 25, 26, 17, 19, 20, 28, 29, 21, 30, 31, 32, 33, 22, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 10885, 10, -4 }, { 38231, 10, -4 }, { -15127, 10, -4 }, { -4088, 10, -3 }, { 1062, 10, -4 }, { 47308, 10, -4 }, { -11867, 10, -4 }, { -13934, 10, -4 }, { 19205, 10, -4 }, { 4976, 10, -4 }, { -813, 10, -4 }, { 23748, 10, -4 }, { 28091, 10, -4 }, { -2807, 10, -4 }, { 37163, 10, -4 }, { -18939, 10, -4 }, { -33633, 10, -4 }, { 51416, 10, -4 }, { -41949, 10, -4 }, { 50378, 10, -4 }, { -55156, 10, -4 }, { -53968, 10, -4 }, { -23389, 10, -4 }, { 23129, 10, -4 }, { 36791, 10, -4 }, { 31614, 10, -4 }, { -20745, 10, -4 }, { 56603, 10, -4 }, { 56953, 10, -4 }, { -38922, 10, -4 }, { 45034, 10, -4 }, { 4469, 10, -3 }, { 60295, 10, -4 }, { -64383, 10, -4 }, { -61086, 10, -4 }, { -32739, 10, -4 }, { -18434, 10, -4 }, { -25665, 10, -4 } }, y { { 9253, 10, -4 }, { 16626, 10, -4 }, { -2679, 10, -3 }, { 3488, 10, -4 }, { -3842, 10, -3 }, { -4426, 10, -4 }, { 23911, 10, -4 }, { 649, 10, -4 }, { -15054, 10, -4 }, { -15743, 10, -4 }, { -3244, 10, -4 }, { -2052, 10, -4 }, { -26949, 10, -4 }, { -27876, 10, -4 }, { 2832, 10, -4 }, { 13866, 10, -4 }, { 14981, 10, -4 }, { 22203, 10, -4 }, { 25937, 10, -4 }, { 37304, 10, -4 }, { 20848, 10, -4 }, { 7145, 10, -4 }, { -38488, 10, -4 }, { -35899, 10, -4 }, { -25526, 10, -4 }, { -29059, 10, -4 }, { -6904, 10, -4 }, { 18694, 10, -4 }, { 18993, 10, -4 }, { 36312, 10, -4 }, { 40934, 10, -4 }, { 40639, 10, -4 }, { 41903, 10, -4 }, { 26464, 10, -4 }, { -979, 10, -4 }, { -36036, 10, -4 }, { -46597, 10, -4 }, { -41503, 10, -4 } }, z { { -167, 10, -4 }, { 484, 10, -4 }, { 503, 10, -3 }, { -387, 10, -4 }, { -6294, 10, -4 }, { 309, 10, -4 }, { -363, 10, -4 }, { -786, 10, -4 }, { -411, 10, -4 }, { -698, 10, -4 }, { -601, 10, -4 }, { -108, 10, -4 }, { -437, 10, -4 }, { -1048, 10, -4 }, { 232, 10, -4 }, { -664, 10, -4 }, { -448, 10, -4 }, { 835, 10, -4 }, { -286, 10, -4 }, { 1067, 10, -4 }, { -114, 10, -4 }, { -182, 10, -4 }, { 5039, 10, -4 }, { 3409, 10, -4 }, { 6044, 10, -4 }, { -10585, 10, -4 }, { -986, 10, -4 }, { 9822, 10, -4 }, { -8056, 10, -4 }, { -292, 10, -4 }, { -7774, 10, -4 }, { 9809, 10, -4 }, { 1337, 10, -4 }, { 4, 10, -3 }, { -108, 10, -4 }, { 10143, 10, -4 }, { 10456, 10, -4 }, { -5227, 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 "01088E3500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 46298, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35523, 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 18338236085375693538", "10090160 65 18336260133656781717", "10411042 1 17329991811753636838", "10493431 412 18410009970046653788", "10835480 77 18191299387175807381", "1100329 8 18265046942963977274", "11578080 2 17058907026894282746", "12107183 9 18335968815269208904", "12390115 104 18196388115666476360", "12788726 201 17974559509910734810", "13583140 156 16443885220556645316", "13590594 115 17690280838832370035", "138480 1 17473825022531142187", "14528608 73 18412825755180479645", "14765038 42 18129682862933827329", "14787075 74 18273207608569971757", "14790565 3 18412266099440821233", "15196674 1 18338516318768992199", "16087824 20 18195807604236107247", "18681886 176 18124588687696626090", "19427546 62 18337674114115640021", "20028762 73 18127399056655496407", "21049683 118 18192687090238006112", "21197605 99 18411144645542561291", "21236236 1 18340768260047956159", "21521721 280 18413395337106575825", "21709351 56 18051684452345508909", "23227448 37 18339080509588615396", "23558518 356 18115591602989445290", "23559900 14 17833263126272223091", "239999 70 18057043506057520974", "283562 15 17975124658993081586", "335352 9 18410856517645204454", "33824 294 18192432966103678211", "350125 39 18265332807480887212", "474 4 18340768130845353569", "474229 33 18410011018566884283", "5104073 3 18262524663511002969", "5171179 24 17340959367225700321", "5486654 2 18410859832795519293", "621550 34 18116149961754748365", "6327066 14 18337106869258837196", "633830 44 18200028418039864573", "7808743 9 18337949125277807976", "9709674 26 18049166562671584563", "9999458 23 18193558869883683774" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43698, 10, -2 }, { 1117, 10, -2 }, { 494, 10, -2 }, { 63, 10, -2 }, { 193, 10, -2 }, { 285, 10, -2 }, { 0, 10, 0 }, { -1242, 10, -2 }, { 31, 10, -2 }, { -94, 10, -2 }, { 15, 10, -2 }, { 3, 10, -2 }, { 1, 10, -1 }, { 51, 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 { 915505, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2491, 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, 61, 10, 60, 28, 25, 57, 7, 19, 43, 51, 4, 49, 14, 16, 52, 40, 36, 55, 47, 45, 59, 34, 53, 29, 37, 15, 41, 3, 20, 63, 42, 27, 26, 9, 24, 31, 33, 39, 22, 44, 13, 23, 17, 11, 30, 12, 56, 48, 58, 21, 32, 5, 18, 38, 46, 6, 35, 8, 62, 50, 2, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.08", "10 -0.09", "11 0.1", "12 -0.05", "13 0.18", "14 0.81", "15 0.81", "16 0.71", "17 0.05", "18 0.28", "19 -0.15", "2 -0.43", "21 -0.15", "22 -0.01", "23 0.28", "27 0.37", "3 -0.43", "30 0.15", "34 0.15", "35 0.15", "4 -0.28", "5 -0.57", "6 -0.57", "7 -0.57", "8 -0.49", "9 -0.18" } }, { 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 { 8, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "5 1 9 10 11 12 rings", "5 4 17 19 21 22 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 5 } } }