PC-Compounds ::= { { id { id cid 6094748 }, 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 }, 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, 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, 21, 21, 22, 23, 24, 25, 25, 28, 28, 28, 29, 29, 29 }, aid2 { 24, 29, 27, 4, 9, 12, 10, 30, 9, 16, 16, 41, 42, 26, 9, 10, 11, 15, 13, 14, 17, 18, 19, 20, 16, 26, 31, 32, 33, 22, 34, 23, 35, 24, 36, 25, 37, 22, 23, 28, 38, 39, 27, 27, 40, 43, 44, 45, 46, 47, 48 }, order { single, single, double, single, single, single, single, single, double, single, single, single, single, triple, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 8, lbottom 14, right 13, rtop 19, rbottom 20, 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 }, conformers { { x { { 43413, 10, -4 }, { 63517, 10, -4 }, { -22045, 10, -4 }, { -14599, 10, -4 }, { -14917, 10, -4 }, { -7458, 10, -4 }, { 27795, 10, -4 }, { 1177, 10, -4 }, { -12811, 10, -4 }, { -1058, 10, -4 }, { 12213, 10, -4 }, { -36174, 10, -4 }, { 24958, 10, -4 }, { 8734, 10, -4 }, { 8568, 10, -4 }, { -4318, 10, -4 }, { -43018, 10, -4 }, { -4373, 10, -3 }, { 27931, 10, -4 }, { 35843, 10, -4 }, { -64229, 10, -4 }, { -56922, 10, -4 }, { -57633, 10, -4 }, { 40555, 10, -4 }, { 48576, 10, -4 }, { 19265, 10, -4 }, { 51871, 10, -4 }, { -79093, 10, -4 }, { 43587, 10, -4 }, { -18266, 10, -4 }, { 12028, 10, -4 }, { 2603, 10, -4 }, { 15672, 10, -4 }, { -37952, 10, -4 }, { -38983, 10, -4 }, { 22346, 10, -4 }, { 35425, 10, -4 }, { -61953, 10, -4 }, { -63218, 10, -4 }, { 56562, 10, -4 }, { -282, 10, -4 }, { -17221, 10, -4 }, { -83681, 10, -4 }, { -83164, 10, -4 }, { -82064, 10, -4 }, { 33699, 10, -4 }, { 46469, 10, -4 }, { 50959, 10, -4 } }, y { { -28876, 10, -4 }, { -9593, 10, -4 }, { -6366, 10, -4 }, { -17608, 10, -4 }, { 16855, 10, -4 }, { 39359, 10, -4 }, { 39489, 10, -4 }, { -1624, 10, -4 }, { 4118, 10, -4 }, { -14835, 10, -4 }, { 7581, 10, -4 }, { -6085, 10, -4 }, { 3283, 10, -4 }, { 21914, 10, -4 }, { -25883, 10, -4 }, { 25914, 10, -4 }, { 6038, 10, -4 }, { -17921, 10, -4 }, { -10936, 10, -4 }, { 12821, 10, -4 }, { -5527, 10, -4 }, { 6314, 10, -4 }, { -17646, 10, -4 }, { -15418, 10, -4 }, { 8717, 10, -4 }, { 31626, 10, -4 }, { -5773, 10, -4 }, { -5231, 10, -4 }, { -34706, 10, -4 }, { -26397, 10, -4 }, { -31255, 10, -4 }, { -33866, 10, -4 }, { -24189, 10, -4 }, { 15562, 10, -4 }, { -27566, 10, -4 }, { -16543, 10, -4 }, { 21144, 10, -4 }, { 15811, 10, -4 }, { -26939, 10, -4 }, { 15356, 10, -4 }, { 46485, 10, -4 }, { 4198, 10, -3 }, { -13254, 10, -4 }, { 4218, 10, -4 }, { -6414, 10, -4 }, { -34429, 10, -4 }, { -45208, 10, -4 }, { -29857, 10, -4 } }, z { { 1627, 10, -4 }, { -1038, 10, -4 }, { 1515, 10, -4 }, { 2944, 10, -4 }, { -341, 10, -4 }, { -1172, 10, -4 }, { 543, 10, -4 }, { 1909, 10, -4 }, { 879, 10, -4 }, { 3474, 10, -4 }, { 1172, 10, -4 }, { 4, 10, -2 }, { 631, 10, -4 }, { 412, 10, -4 }, { 6058, 10, -4 }, { -367, 10, -4 }, { -1673, 10, -4 }, { 1345, 10, -4 }, { 1413, 10, -4 }, { -742, 10, -4 }, { -1799, 10, -4 }, { -2762, 10, -4 }, { 254, 10, -4 }, { 887, 10, -4 }, { -1301, 10, -4 }, { 486, 10, -4 }, { -523, 10, -4 }, { -2966, 10, -4 }, { -11265, 10, -4 }, { 6336, 10, -4 }, { -2832, 10, -4 }, { 10832, 10, -4 }, { 14187, 10, -4 }, { -2547, 10, -4 }, { 2918, 10, -4 }, { -5958, 10, -4 }, { -7578, 10, -4 }, { -4387, 10, -4 }, { 998, 10, -4 }, { -4463, 10, -4 }, { -1237, 10, -4 }, { -1719, 10, -4 }, { 2912, 10, -4 }, { 792, 10, -4 }, { -13434, 10, -4 }, { -1596, 10, -3 }, { -10195, 10, -4 }, { -17762, 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 "005CFF9C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 2134944, 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 18194683666732672776", "10411042 1 18266740182507306938", "10622 236 17557681841204162767", "10673678 19 17533516761689659348", "10693767 8 18342727508265047303", "1100329 8 18337389456251860018", "11135609 187 18265054806975067600", "11578080 2 16662310812328852775", "12107183 9 18270410386965561209", "12166972 35 17822013095000617924", "12236239 1 17917430960537878555", "12422481 6 17274539802495335215", "12516196 113 18411979161286165979", "12788726 201 18262235521859056002", "12838862 33 18338218467161408528", "13402501 40 18334574655240291463", "13533116 47 18201719565385631376", "1361 2 18342176669892560078", "138480 1 18410575132314427296", "13862211 1 18409446972848267427", "14170010 4 18410853291507378521", "14347332 77 18193556671103170294", "14681490 219 18336543837610521637", "14725015 67 18335692820232794402", "14790565 3 18409452492229636121", "14866123 147 18052543166874888865", "15183329 4 18409731755403483107", "15196674 1 18409729556237692235", "15400415 2 17474106983124864385", "15439362 3 18119247508995551749", "15927050 60 17908141328381072502", "16087824 20 18337954481360612165", "17492 89 18123750855778838966", "18335252 114 18410562986853179287", "18681886 176 18342167908433212787", "19591789 44 18409164424472636969", "20028762 73 18272651250953786039", "21267235 1 18410860953396621131", "21279426 13 18263640676265641925", "21478907 32 18338517426274793472", "21792934 111 18339629097123913376", "221357 26 18335415768861395197", "23352939 185 18343024384534805056", "23559900 14 18411414054984751808", "24771293 8 18127955602780387848", "24771750 20 17900274296566957100", "255183 451 18128828447757479262", "283562 15 18264490589678707504", "3004659 81 18114180843834777174", "3103668 31 17972315119158787061", "3178227 256 18335431187999969963", "335352 9 18409449219163519230", "3421961 26 18412261774292430360", "350125 39 18408322206997809941", "4073 2 18041001807924213795", "4093350 32 17203335554504376980", "4144715 1 18261681484342783123", "46194498 28 17603866740627621477", "5104073 3 18127965309654189034", "5265222 85 17182228448534543996", "59755656 215 18335140864720904390", "6138700 20 18408886221955167754" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56016, 10, -2 }, { 1518, 10, -2 }, { 4, 10, 0 }, { 68, 10, -2 }, { 1891, 10, -2 }, { 223, 10, -2 }, { 4, 10, -2 }, { -789, 10, -2 }, { 198, 10, -2 }, { -446, 10, -2 }, { 27, 10, -2 }, { -14, 10, -2 }, { -22, 10, -2 }, { 59, 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 { 1245373, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2975, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, 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", "14 0.06", "15 0.14", "16 0.27", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.09", "25 -0.14", "26 0.49", "27 0.54", "28 0.14", "29 0.28", "3 -0.15", "30 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.5", "40 0.15", "41 0.4", "42 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 21 22 23 rings", "6 13 19 20 24 25 27 rings", "6 5 8 9 11 14 16 rings" } } }, count { heavy-atom 29, 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 } } }