PC-Compounds ::= { { id { id cid 6099795 }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { o, o, n, n, n, n, n, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 30, 30, 30 }, aid2 { 25, 30, 29, 4, 9, 12, 10, 31, 9, 16, 16, 47, 48, 28, 9, 10, 11, 15, 13, 14, 17, 18, 16, 28, 22, 23, 32, 33, 34, 19, 35, 21, 36, 20, 24, 21, 26, 37, 25, 38, 27, 39, 40, 41, 42, 29, 43, 44, 45, 29, 46, 49, 50, 51 }, order { single, single, double, single, single, single, single, single, double, single, single, single, single, triple, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 8, lbottom 13, right 14, rtop 22, rbottom 23, parity same, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 4395, 10, -3 }, { 65001, 10, -4 }, { -20173, 10, -4 }, { -13316, 10, -4 }, { -11843, 10, -4 }, { -3195, 10, -4 }, { 32044, 10, -4 }, { 3275, 10, -4 }, { -10402, 10, -4 }, { 364, 10, -4 }, { 14773, 10, -4 }, { -34289, 10, -4 }, { 1206, 10, -3 }, { 27249, 10, -4 }, { 9435, 10, -4 }, { -77, 10, -3 }, { -42452, 10, -4 }, { -40504, 10, -4 }, { -56341, 10, -4 }, { -62311, 10, -4 }, { -54393, 10, -4 }, { 29464, 10, -4 }, { 386, 10, -2 }, { -64618, 10, -4 }, { 4181, 10, -3 }, { -77158, 10, -4 }, { 51074, 10, -4 }, { 23101, 10, -4 }, { 53595, 10, -4 }, { 45969, 10, -4 }, { -17337, 10, -4 }, { 15522, 10, -4 }, { 2798, 10, -4 }, { 13481, 10, -4 }, { -38028, 10, -4 }, { -34948, 10, -4 }, { -58888, 10, -4 }, { 26032, 10, -4 }, { 38469, 10, -4 }, { -58427, 10, -4 }, { -71341, 10, -4 }, { -70502, 10, -4 }, { -81889, 10, -4 }, { -80199, 10, -4 }, { -81076, 10, -4 }, { 59329, 10, -4 }, { -12812, 10, -4 }, { 4353, 10, -4 }, { 54369, 10, -4 }, { 48398, 10, -4 }, { 36935, 10, -4 } }, y { { -30215, 10, -4 }, { -11844, 10, -4 }, { -441, 10, -3 }, { -16106, 10, -4 }, { 18482, 10, -4 }, { 40554, 10, -4 }, { 38701, 10, -4 }, { -935, 10, -4 }, { 5595, 10, -4 }, { -14097, 10, -4 }, { 7714, 10, -4 }, { -3298, 10, -4 }, { 2222, 10, -3 }, { 2823, 10, -4 }, { -25815, 10, -4 }, { 26946, 10, -4 }, { -1476, 10, -3 }, { 9301, 10, -4 }, { -13663, 10, -4 }, { -1082, 10, -4 }, { 104, 10, -2 }, { -11545, 10, -4 }, { 11866, 10, -4 }, { -26094, 10, -4 }, { -16614, 10, -4 }, { 348, 10, -4 }, { 7171, 10, -4 }, { 31327, 10, -4 }, { -7484, 10, -4 }, { -35484, 10, -4 }, { -2488, 10, -3 }, { -2816, 10, -3 }, { -3465, 10, -3 }, { -2735, 10, -3 }, { -2467, 10, -3 }, { 18587, 10, -4 }, { 20275, 10, -4 }, { -15588, 10, -4 }, { 20768, 10, -4 }, { -35107, 10, -4 }, { -26145, 10, -4 }, { -26915, 10, -4 }, { -3886, 10, -4 }, { 10857, 10, -4 }, { -4644, 10, -4 }, { 13637, 10, -4 }, { 43717, 10, -4 }, { 47276, 10, -4 }, { -30601, 10, -4 }, { -46107, 10, -4 }, { -34712, 10, -4 } }, z { { -301, 10, -3 }, { -4579, 10, -4 }, { 704, 10, -4 }, { 943, 10, -4 }, { 653, 10, -4 }, { 1552, 10, -4 }, { 2257, 10, -4 }, { 837, 10, -4 }, { 709, 10, -4 }, { 132, 10, -3 }, { 58, 10, -3 }, { 25, 10, -4 }, { 1159, 10, -4 }, { -697, 10, -4 }, { 2664, 10, -4 }, { 1104, 10, -4 }, { 149, 10, -4 }, { -798, 10, -4 }, { -526, 10, -4 }, { -1335, 10, -4 }, { -1471, 10, -4 }, { -123, 10, -3 }, { -1555, 10, -4 }, { -378, 10, -4 }, { -2504, 10, -4 }, { -2072, 10, -4 }, { -2832, 10, -4 }, { 1767, 10, -4 }, { -3401, 10, -4 }, { 9967, 10, -4 }, { 3958, 10, -4 }, { -6095, 10, -4 }, { 2275, 10, -4 }, { 12723, 10, -4 }, { 747, 10, -4 }, { -979, 10, -4 }, { -2106, 10, -4 }, { 8197, 10, -4 }, { -7632, 10, -4 }, { 304, 10, -4 }, { 8263, 10, -4 }, { -9574, 10, -4 }, { 6847, 10, -4 }, { -2658, 10, -4 }, { -10993, 10, -4 }, { -5636, 10, -4 }, { 1514, 10, -4 }, { 1895, 10, -4 }, { 15032, 10, -4 }, { 8962, 10, -4 }, { 16097, 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 "005D135300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 2260749, 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 { 55928, 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 18194402191766713012", "10411042 1 18266740178254537634", "10673678 19 17751659868724930724", "10838868 158 17246972026931619171", "11135609 187 18337394971274938416", "11578080 2 13264120764830306836", "11963148 33 18409722976159085982", "12107183 9 18270974436383163537", "12166972 35 18041002829740814716", "12236239 1 17846219986026495505", "12422481 6 17202761488552829415", "12516196 113 18412262830875126811", "12838862 33 18339063974534003868", "13402501 40 18407760339576159063", "13782708 43 17967529091208751955", "13862211 1 18410575080500266290", "14790565 3 18410860962240172557", "15042514 8 17907013981101853978", "15183329 4 18410576167448784611", "15196674 1 18410575076368647383", "15400415 2 17546446039096391049", "15927050 60 17981043325837639062", "16087824 20 18339364050898568165", "17492 89 18123188996794700526", "17844677 252 18340494443298237873", "18681886 176 18342733048651143427", "19591789 44 18410572885898487613", "20028762 73 18273496766763432758", "21267235 1 18412270527372079775", "21279426 13 18263923246284946253", "21478907 32 18338517417801000864", "21781055 127 17060351691628054315", "21792934 111 18339910520370729120", "221357 26 18408600357954390917", "22393880 68 18187071859307666877", "23522609 53 18122658052230830149", "23559900 14 18338791312961819817", "24771293 8 18057586858776823088", "24771750 20 17973175203307311860", "3004659 81 18187083953766702366", "3178227 256 18337121128708067475", "335352 9 18411139151318553628", "3421961 26 18412824715708638600", "350125 39 18410013243096576397", "4073 2 18114186392701000163", "4093350 32 16988571251239029620", "4144715 1 18189623911732316355", "46194498 28 17603867844407998685", "465052 167 18201443588146570246", "484989 97 18263092152775435058", "5104073 3 18272368624893548889", "59755656 215 18335986389130872814", "6138700 20 18410295787382785726" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58074, 10, -2 }, { 162, 10, -1 }, { 413, 10, -2 }, { 66, 10, -2 }, { 1866, 10, -2 }, { 174, 10, -2 }, { -3, 10, -2 }, { -874, 10, -2 }, { 164, 10, -2 }, { -43, 10, -1 }, { -64, 10, -2 }, { -22, 10, -2 }, { -13, 10, -2 }, { -14, 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 { 1288537, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3095, 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 { 2, 3, 1, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.36", "10 -0.04", "12 0.1", "13 0.06", "15 0.14", "16 0.27", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.57", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.14", "25 0.09", "26 0.14", "27 -0.14", "28 0.49", "29 0.54", "3 -0.15", "30 0.28", "31 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.5", "46 0.15", "47 0.4", "48 0.4", "5 -0.62", "6 -0.9", "7 -0.56", "8 0.01", "9 0.49" } }, { 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 { 24, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 6 cation", "1 6 donor", "1 7 acceptor", "3 3 5 9 cation", "5 3 4 8 9 10 rings", "6 12 17 18 19 20 21 rings", "6 14 22 23 25 27 29 rings", "6 5 8 9 11 13 16 rings" } } }, count { heavy-atom 30, 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 7 } } }