PC-Compounds ::= { { id { id cid 54715992 }, 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 }, element { o, o, n, c, c, 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, 5, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 9, 45, 6, 4, 6, 11, 8, 10, 6, 7, 9, 13, 29, 30, 12, 14, 10, 31, 15, 16, 17, 18, 19, 20, 21, 32, 23, 33, 24, 34, 22, 35, 36, 37, 38, 26, 39, 27, 40, 22, 41, 42, 25, 43, 25, 44, 46, 28, 47, 28, 48, 49 }, order { single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 16195, 10, -4 }, { 14172, 10, -4 }, { -5079, 10, -4 }, { -10742, 10, -4 }, { 16546, 10, -4 }, { 8548, 10, -4 }, { 30954, 10, -4 }, { -24413, 10, -4 }, { 10351, 10, -4 }, { -3441, 10, -4 }, { -12712, 10, -4 }, { -26915, 10, -4 }, { 39395, 10, -4 }, { -34911, 10, -4 }, { -23744, 10, -4 }, { -9053, 10, -4 }, { -39914, 10, -4 }, { -15913, 10, -4 }, { 46434, 10, -4 }, { 40193, 10, -4 }, { -47911, 10, -4 }, { -50413, 10, -4 }, { -31117, 10, -4 }, { -16425, 10, -4 }, { -27457, 10, -4 }, { 54273, 10, -4 }, { 4803, 10, -3 }, { 55071, 10, -4 }, { 31679, 10, -4 }, { 35205, 10, -4 }, { -7775, 10, -4 }, { -33144, 10, -4 }, { -26531, 10, -4 }, { -535, 10, -4 }, { -42051, 10, -4 }, { -8419, 10, -4 }, { -11103, 10, -4 }, { -19657, 10, -4 }, { 45909, 10, -4 }, { 3488, 10, -3 }, { -56082, 10, -4 }, { -60536, 10, -4 }, { -39653, 10, -4 }, { -13586, 10, -4 }, { 9695, 10, -4 }, { -33187, 10, -4 }, { 59755, 10, -4 }, { 48672, 10, -4 }, { 61178, 10, -4 } }, y { { 31822, 10, -4 }, { -15683, 10, -4 }, { -3141, 10, -4 }, { 9687, 10, -4 }, { 7719, 10, -4 }, { -4789, 10, -4 }, { 5476, 10, -4 }, { 11983, 10, -4 }, { 19618, 10, -4 }, { 20634, 10, -4 }, { -15195, 10, -4 }, { 13046, 10, -4 }, { 2015, 10, -4 }, { 13095, 10, -4 }, { -18062, 10, -4 }, { -2397, 10, -3 }, { 15223, 10, -4 }, { 11907, 10, -4 }, { -10023, 10, -4 }, { 10841, 10, -4 }, { 15272, 10, -4 }, { 16336, 10, -4 }, { -29704, 10, -4 }, { -35611, 10, -4 }, { -38479, 10, -4 }, { -13236, 10, -4 }, { 7629, 10, -4 }, { -4408, 10, -4 }, { -2256, 10, -4 }, { 14482, 10, -4 }, { 30546, 10, -4 }, { 12385, 10, -4 }, { -11583, 10, -4 }, { -21833, 10, -4 }, { 16077, 10, -4 }, { 19738, 10, -4 }, { 2098, 10, -4 }, { 13053, 10, -4 }, { -17001, 10, -4 }, { 20316, 10, -4 }, { 16157, 10, -4 }, { 18033, 10, -4 }, { -31981, 10, -4 }, { -42436, 10, -4 }, { 38951, 10, -4 }, { -47552, 10, -4 }, { -22608, 10, -4 }, { 14512, 10, -4 }, { -6905, 10, -4 } }, z { { 13791, 10, -4 }, { 10604, 10, -4 }, { 5641, 10, -4 }, { 4762, 10, -4 }, { 12069, 10, -4 }, { 9221, 10, -4 }, { 15682, 10, -4 }, { -397, 10, -4 }, { 11308, 10, -4 }, { 744, 10, -3 }, { 3396, 10, -4 }, { -14077, 10, -4 }, { 3747, 10, -4 }, { 872, 10, -3 }, { 11438, 10, -4 }, { -6809, 10, -4 }, { -18642, 10, -4 }, { -24136, 10, -4 }, { 3436, 10, -4 }, { -7023, 10, -4 }, { 4156, 10, -4 }, { -9525, 10, -4 }, { 9273, 10, -4 }, { -8975, 10, -4 }, { -933, 10, -4 }, { -7646, 10, -4 }, { -18105, 10, -4 }, { -18417, 10, -4 }, { 23439, 10, -4 }, { 20309, 10, -4 }, { 6341, 10, -4 }, { 19427, 10, -4 }, { 19694, 10, -4 }, { -13214, 10, -4 }, { -29263, 10, -4 }, { -22595, 10, -4 }, { -23589, 10, -4 }, { -3437, 10, -3 }, { 1175, 10, -3 }, { -6936, 10, -4 }, { 11255, 10, -4 }, { -13076, 10, -4 }, { 1559, 10, -3 }, { -16932, 10, -4 }, { 12636, 10, -4 }, { -261, 10, -3 }, { -7889, 10, -4 }, { -26483, 10, -4 }, { -27044, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342E65800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1061841, 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 { 30448, 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 { "10165383 225 18262242110476446661", "105312 117 18334572395886917229", "11578080 2 18266177416989962276", "11991303 11 18186235131001744663", "12422481 6 18193574457222016531", "12616971 3 16950557784128421472", "12643181 29 18341054017687608574", "12714826 92 18338239383172111778", "13135754 10 18189904282733788995", "13140716 1 18266436871363093304", "13149001 5 18270385183189957121", "13540713 4 18198051676210682408", "13690498 29 18266752465686622750", "13911987 19 18263640676260659469", "14251757 5 18410016541361953590", "14790565 3 18125449609227097969", "14840074 17 17458069244322111397", "15163728 17 17754170886699490397", "17492 54 18042383804341484431", "1813 80 17827637268438195503", "19319366 153 17968091963383277218", "21307412 95 17988094296264179334", "21344244 181 17987779930808003599", "21781051 124 18334019376225048939", "22182313 1 18127399262554697264", "22907989 373 18261102032518219367", "23227448 37 17603594035942187684", "23559900 14 18343584058367435904", "23566358 2 18125156289115401120", "23569914 2 14925880891515273228", "23569943 247 17344071762537705087", "3298306 158 18338790101016437015", "340366 18 18261117357293866788", "350125 39 18336551616091739659", "3729539 64 18122626050518749894", "4058900 60 18046910373311788537", "4098825 35 18113628898020293254", "44062 13 18409172121165022190", "57527293 21 17459195088763709097", "613672 6 17846225419597988238", "70251023 43 17979352285301824835", "7237137 82 18335430118083289598", "7399639 24 17407946056702166192" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55951, 10, -2 }, { 1073, 10, -2 }, { 374, 10, -2 }, { 185, 10, -2 }, { 1003, 10, -2 }, { 347, 10, -2 }, { 76, 10, -2 }, { -148, 10, -2 }, { 448, 10, -2 }, { -414, 10, -2 }, { -15, 10, -2 }, { 44, 10, -2 }, { -7, 10, -1 }, { 123, 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 { 1236344, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 298, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 7, 6, 12, 11, 8, 5, 10, 2, 3, 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 { "44", "1 -0.53", "10 -0.15", "11 0.12", "12 -0.14", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.29", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 0.08", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.45", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.12", "6 0.62", "7 0.28", "8 0.03", "9 0.08" } }, { 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 { 4, 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 { "6", "1 1 donor", "1 2 acceptor", "6 11 15 16 23 24 25 rings", "6 13 19 20 26 27 28 rings", "6 3 4 5 6 9 10 rings", "6 8 12 14 17 21 22 rings" } } }, count { heavy-atom 28, 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 } } }