PC-Compound ::= { id { id cid 463108 }, 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 { 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, 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, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 9, 10, 9, 17, 13, 20, 17, 36, 37, 18, 25, 7, 9, 11, 8, 12, 10, 26, 13, 14, 27, 15, 28, 16, 15, 29, 30, 19, 31, 18, 22, 21, 32, 21, 33, 34, 23, 35, 24, 38, 25, 39, 40 }, order { double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, 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 { { -898, 10, -3 }, { 13448, 10, -4 }, { -43864, 10, -4 }, { 17507, 10, -4 }, { 41965, 10, -4 }, { -2012, 10, -4 }, { -15357, 10, -4 }, { -25317, 10, -4 }, { 496, 10, -4 }, { -21639, 10, -4 }, { 813, 10, -3 }, { -18269, 10, -4 }, { -31483, 10, -4 }, { 5059, 10, -4 }, { -811, 10, -3 }, { -28111, 10, -4 }, { 20977, 10, -4 }, { 3469, 10, -3 }, { -38095, 10, -4 }, { -53307, 10, -4 }, { -5096, 10, -3 }, { 38339, 10, -4 }, { 51154, 10, -4 }, { 59379, 10, -4 }, { 54358, 10, -4 }, { -35635, 10, -4 }, { 18503, 10, -4 }, { -28481, 10, -4 }, { 12942, 10, -4 }, { -10485, 10, -4 }, { -18118, 10, -4 }, { -35863, 10, -4 }, { -63171, 10, -4 }, { -589, 10, -2 }, { 3201, 10, -3 }, { 8398, 10, -4 }, { 23973, 10, -4 }, { 54728, 10, -4 }, { 69403, 10, -4 }, { 60376, 10, -4 } }, y { { -4686, 10, -4 }, { 133, 10, -4 }, { -7529, 10, -4 }, { -2453, 10, -4 }, { -11493, 10, -4 }, { 18578, 10, -4 }, { 22496, 10, -4 }, { 12673, 10, -4 }, { 4949, 10, -4 }, { -566, 10, -4 }, { 28283, 10, -4 }, { 36121, 10, -4 }, { -11121, 10, -4 }, { 41771, 10, -4 }, { 45681, 10, -4 }, { -23857, 10, -4 }, { -3172, 10, -4 }, { -8271, 10, -4 }, { -33535, 10, -4 }, { -17201, 10, -4 }, { -30224, 10, -4 }, { -9111, 10, -4 }, { -13893, 10, -4 }, { -17475, 10, -4 }, { -16098, 10, -4 }, { 15525, 10, -4 }, { 25582, 10, -4 }, { 39406, 10, -4 }, { 49232, 10, -4 }, { 5619, 10, -3 }, { -26491, 10, -4 }, { -43632, 10, -4 }, { -14109, 10, -4 }, { -37602, 10, -4 }, { -6344, 10, -4 }, { 839, 10, -4 }, { -5235, 10, -4 }, { -14826, 10, -4 }, { -21224, 10, -4 }, { -18754, 10, -4 } }, z { { -3041, 10, -4 }, { -5824, 10, -4 }, { -4469, 10, -4 }, { 17686, 10, -4 }, { 1172, 10, -3 }, { -1746, 10, -4 }, { 583, 10, -4 }, { 1058, 10, -4 }, { -3461, 10, -4 }, { -792, 10, -4 }, { -2261, 10, -4 }, { 2355, 10, -4 }, { -405, 10, -4 }, { -479, 10, -4 }, { 1824, 10, -4 }, { 388, 10, -3 }, { 4337, 10, -4 }, { 1036, 10, -4 }, { 4004, 10, -4 }, { -4211, 10, -4 }, { -104, 10, -4 }, { -12064, 10, -4 }, { -1457, 10, -3 }, { -3948, 10, -4 }, { 8892, 10, -4 }, { 2945, 10, -4 }, { -4074, 10, -4 }, { 4165, 10, -4 }, { -896, 10, -4 }, { 3208, 10, -4 }, { 7193, 10, -4 }, { 7316, 10, -4 }, { -7507, 10, -4 }, { -85, 10, -4 }, { -20405, 10, -4 }, { 20692, 10, -4 }, { 24998, 10, -4 }, { -24782, 10, -4 }, { -5665, 10, -4 }, { 17522, 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 "0007110400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 849722, 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 { 46039, 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 { "10319926 262 18053078663977681338", "10369192 42 17343759742650144288", "10411042 1 18411139168730790895", "10595046 47 18335146346201402606", "1100329 8 18410577258750688753", "11056379 131 18267029349522050892", "11265709 11 18409732867710108033", "12107183 9 18269571549988049179", "12342043 65 17775011133646390078", "12516196 113 18410854407998818094", "12553582 1 18408040706472549515", "12788726 201 18188768345013544467", "13140716 1 18413671318477470017", "13540713 5 18198080238513632433", "13673619 4 17703519826767030206", "13782708 43 17774721957714313638", "138480 1 15240320910459165201", "13955234 65 17764032763160709017", "14251757 5 18261674783782091207", "14844126 61 18263084314465109289", "14848178 96 8755993824648682923", "14866123 147 18339928091809937137", "15042514 8 18339364054744616397", "15230672 131 17472991597540478054", "15250474 111 17972030350074061394", "15842332 3 17606678020662324890", "15927050 60 17764588720997120887", "16087824 20 18194120721470702253", "16992752 21 18410867577122441486", "17138139 8 17676762184217561706", "17492 89 18051131699157008131", "1813 80 18271814552669351718", "18222031 100 18342457083748136863", "19427546 20 18263088734266330380", "19784866 34 8430330025726678551", "1979834 28 17983847071698210120", "20101258 96 18410586066900113240", "20567600 70 18191019204292604138", "20775438 99 17400065865509389539", "20832881 197 18260828246023884019", "21033648 29 17489293188291672851", "21065201 7 18126844898805434990", "21120745 212 18340220621516191300", "21133410 32 15866066696100153130", "21304303 172 18272373036511218145", "21796203 349 17976294478787295635", "22849341 161 18338816597181129625", "23557571 272 18129105515865044100", "23559900 14 18266452290917722531", "255183 313 17982188733597080697", "255183 451 18198068177844435071", "3004659 81 18040996271563714854", "314173 85 18413392042159829499", "3178227 256 18264222310050312433", "335352 9 18409728457475086175", "3421961 26 18195808689875226537", "3504750 166 17610325062504791730", "4280585 95 18408595972449630400", "4409770 3 18189610532893605357", "463206 1 18261392312094536515", "613672 6 18339624733374031559", "621550 5 17988925565672488912", "6669772 16 17477216388859101988", "6673363 416 18340504348237446732", "6700243 42 17771379455223734276", "7399639 24 18201705272552225730", "77188 2 18339360876464010365", "7970288 3 18410572924464496959", "9709674 26 17902510720919993915", "9981440 41 17471859099756461529" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48958, 10, -2 }, { 1151, 10, -2 }, { 526, 10, -2 }, { 99, 10, -2 }, { 813, 10, -2 }, { 631, 10, -2 }, { 8, 10, -2 }, { -1597, 10, -2 }, { -101, 10, -2 }, { -457, 10, -2 }, { 33, 10, -2 }, { 116, 10, -2 }, { -36, 10, -2 }, { 7, 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 { 1098481, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2536, 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 { 2, 25, 12, 29, 20, 17, 27, 7, 18, 1, 14, 11, 31, 22, 8, 13, 10, 19, 5, 16, 26, 4, 24, 21, 15, 30, 6, 23, 3, 9, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "38", "1 -0.62", "10 0.31", "11 -0.15", "12 -0.15", "13 0.31", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.41", "18 0.4", "19 -0.15", "2 -0.63", "20 0.16", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 0.15", "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 0.15", "36 0.4", "37 0.4", "38 0.15", "39 0.15", "4 -0.85", "40 0.15", "5 -0.62", "8 -0.15", "9 0.49" } }, { 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 { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "3 1 2 9 cation", "3 2 4 17 cation", "6 1 6 7 8 9 10 rings", "6 3 13 16 19 20 21 rings", "6 5 18 22 23 24 25 rings", "6 6 7 11 12 14 15 rings" } } }, count { heavy-atom 25, 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 3 } }