PC-Compounds ::= { { id { id cid 10427712 }, 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 }, element { o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 20, 39, 21, 40, 9, 13, 10, 14, 14, 26, 19, 26, 19, 35, 36, 26, 37, 38, 10, 11, 12, 15, 17, 16, 18, 14, 19, 20, 27, 21, 28, 22, 29, 23, 30, 24, 25, 24, 31, 25, 32, 33, 34 }, order { single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, double, double, single, 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, 39, 40 }, conformers { { x { { 35361, 10, -4 }, { 3589, 10, -3 }, { -1274, 10, -3 }, { -1255, 10, -3 }, { -3563, 10, -3 }, { -48194, 10, -4 }, { -36893, 10, -4 }, { -59025, 10, -4 }, { -1244, 10, -4 }, { -1157, 10, -4 }, { 1065, 10, -3 }, { 10874, 10, -4 }, { -24121, 10, -4 }, { -24178, 10, -4 }, { 17351, 10, -4 }, { 17663, 10, -4 }, { 15475, 10, -4 }, { 15752, 10, -4 }, { -36476, 10, -4 }, { 28832, 10, -4 }, { 29291, 10, -4 }, { 26956, 10, -4 }, { 2738, 10, -3 }, { 33634, 10, -4 }, { 34148, 10, -4 }, { -47049, 10, -4 }, { 13688, 10, -4 }, { 13957, 10, -4 }, { 10385, 10, -4 }, { 10595, 10, -4 }, { 30696, 10, -4 }, { 31163, 10, -4 }, { 4257, 10, -3 }, { 43194, 10, -4 }, { -46021, 10, -4 }, { -29477, 10, -4 }, { -67849, 10, -4 }, { -58635, 10, -4 }, { 43074, 10, -4 }, { 43699, 10, -4 } }, y { { 30183, 10, -4 }, { -30448, 10, -4 }, { 13256, 10, -4 }, { -14415, 10, -4 }, { -14721, 10, -4 }, { 568, 10, -3 }, { 26409, 10, -4 }, { -15061, 10, -4 }, { 6393, 10, -4 }, { -7285, 10, -4 }, { 14524, 10, -4 }, { -1522, 10, -3 }, { 6112, 10, -4 }, { -7851, 10, -4 }, { 1848, 10, -3 }, { -19054, 10, -4 }, { 18471, 10, -4 }, { -19058, 10, -4 }, { 12223, 10, -4 }, { 2635, 10, -3 }, { -26703, 10, -4 }, { 2634, 10, -3 }, { -26706, 10, -4 }, { 30279, 10, -4 }, { -3053, 10, -3 }, { -7647, 10, -4 }, { 15472, 10, -4 }, { -16125, 10, -4 }, { 15492, 10, -4 }, { -16163, 10, -4 }, { 29399, 10, -4 }, { -29683, 10, -4 }, { 36406, 10, -4 }, { -3649, 10, -3 }, { 30744, 10, -4 }, { 31429, 10, -4 }, { -10184, 10, -4 }, { -2516, 10, -3 }, { 35563, 10, -4 }, { -35682, 10, -4 } }, z { { 19334, 10, -4 }, { 1925, 10, -3 }, { -837, 10, -4 }, { -862, 10, -4 }, { 965, 10, -4 }, { 1963, 10, -4 }, { 1071, 10, -4 }, { 281, 10, -3 }, { -1747, 10, -4 }, { -1758, 10, -4 }, { -2673, 10, -4 }, { -2708, 10, -4 }, { 59, 10, -4 }, { 6, 10, -3 }, { 892, 10, -3 }, { 8872, 10, -4 }, { -15167, 10, -4 }, { -15213, 10, -4 }, { 1037, 10, -4 }, { 8023, 10, -4 }, { 7951, 10, -4 }, { -16065, 10, -4 }, { -16134, 10, -4 }, { -4469, 10, -4 }, { -4552, 10, -4 }, { 1872, 10, -4 }, { 18715, 10, -4 }, { 18674, 10, -4 }, { -24305, 10, -4 }, { -24341, 10, -4 }, { -25792, 10, -4 }, { -2587, 10, -3 }, { -5306, 10, -4 }, { -5407, 10, -4 }, { 1698, 10, -4 }, { -3656, 10, -4 }, { 3503, 10, -4 }, { 2773, 10, -4 }, { 1685, 10, -3 }, { 1675, 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 "009F1D4000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 981847, 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 { 60945, 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 { "10006869 2 18059025999581746345", "10162869 55 17549268035206829209", "107951 10 17755316891938407038", "1100329 8 17981899536110941809", "11405975 8 18337678503994307457", "11578080 2 17386552558301846622", "11582403 64 16628535133483581960", "11963148 33 17975410532206876683", "12422481 6 18122030218954626408", "12553582 1 18048042865465870791", "12592029 89 18336829813560160032", "12788726 201 17467645793074190466", "12839892 36 18120080947266653419", "131258 43 17487638333551023478", "13140716 1 18339082575931926521", "13149001 5 17829022348019948068", "133893 2 18264231173896888376", "13540713 4 18335416847214833997", "140371 6 17769665200320813189", "14739800 52 17704069625108637817", "14955137 171 18129945577192877150", "15324884 4 17484791628784330518", "15927050 60 18054226798750762822", "17492 89 18410858755080929395", "17980427 23 17986651706495151940", "1813 80 18195811769272293454", "20028762 73 17190394512861935551", "20567600 347 18265054824096316738", "20600515 1 17907573632240875512", "20642791 239 17827959185275092668", "20691752 17 17385731270371184189", "20905425 154 18341346521285455732", "21033648 29 17057501653417990491", "21859007 373 17606945215073847181", "22182313 1 18041265609315827117", "22956985 138 18187352230304326810", "23366157 5 18187090558920034060", "23419403 2 18044911521022225692", "23557571 272 17622162365570303814", "23559900 14 18270961237520985099", "25147074 1 18343308050751821145", "312423 11 18340781372962633187", "3411729 13 18411134770768526632", "350125 39 18337962199215928325", "352729 6 17684942688087208549", "43471831 8 18265049330690668410", "5104073 3 18411993451465241411", "5895379 119 16914559656970180793", "59755656 215 18335703887635606653", "6138700 20 18337966640712889612", "67856867 119 18411978079144285391", "7364860 26 18342742918332495470", "81228 2 17476937748512534130", "9709674 26 18335989735569590875", "9841814 1 18335988566779629186", "9981440 41 18118686766538594361" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49344, 10, -2 }, { 89, 10, -1 }, { 451, 10, -2 }, { 137, 10, -2 }, { 1318, 10, -2 }, { 29, 10, -2 }, { -5, 10, -2 }, { -106, 10, -2 }, { -141, 10, -2 }, { -646, 10, -2 }, { -34, 10, -2 }, { -197, 10, -2 }, { -1, 10, -2 }, { 5, 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 { 1115494, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2561, 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 "2012.02.08" }, value ivec { 1, 18, 9, 20, 11, 15, 5, 19, 10, 14, 6, 17, 12, 7, 16, 8, 13, 4, 2, 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 { "38", "1 -0.53", "10 0.31", "13 0.31", "14 0.62", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.41", "2 -0.53", "20 0.08", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.72", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.4", "36 0.4", "37 0.4", "38 0.4", "39 0.45", "4 -0.62", "40 0.45", "5 -0.62", "6 -0.62", "7 -0.9", "8 -0.9", "9 0.31" } }, { 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 { 2, 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 { "12", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "4 5 6 8 26 cation", "6 11 15 17 20 22 24 rings", "6 12 16 18 21 23 25 rings", "6 3 4 9 10 13 14 rings", "6 5 6 13 14 19 26 rings" } } }, count { heavy-atom 26, 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 177 } } }