PC-Compounds ::= { { id { id cid 70688044 }, 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 }, element { o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 10, 11, 4, 6, 28, 5, 10, 11, 13, 7, 24, 25, 12, 26, 27, 9, 10, 14, 11, 15, 16, 29, 30, 17, 18, 19, 31, 20, 32, 33, 34, 35, 21, 36, 22, 37, 20, 38, 39, 23, 40, 23, 41, 42 }, order { double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -13102, 10, -4 }, { -13041, 10, -4 }, { 10913, 10, -4 }, { -222, 10, -4 }, { -378, 10, -4 }, { 12157, 10, -4 }, { 26842, 10, -4 }, { -25605, 10, -4 }, { -25629, 10, -4 }, { -13006, 10, -4 }, { -13049, 10, -4 }, { 3472, 10, -3 }, { 12149, 10, -4 }, { -37658, 10, -4 }, { -37686, 10, -4 }, { 49432, 10, -4 }, { 1677, 10, -3 }, { 19485, 10, -4 }, { -49657, 10, -4 }, { -49671, 10, -4 }, { 28729, 10, -4 }, { 31443, 10, -4 }, { 36066, 10, -4 }, { 764, 10, -3 }, { 7509, 10, -4 }, { 27483, 10, -4 }, { 31452, 10, -4 }, { 19365, 10, -4 }, { 34077, 10, -4 }, { 30514, 10, -4 }, { -37919, 10, -4 }, { -37954, 10, -4 }, { 54014, 10, -4 }, { 54859, 10, -4 }, { 50701, 10, -4 }, { 11164, 10, -4 }, { 1602, 10, -3 }, { -58991, 10, -4 }, { -59014, 10, -4 }, { 32329, 10, -4 }, { 37159, 10, -4 }, { 45378, 10, -4 } }, y { { 26304, 10, -4 }, { -26136, 10, -4 }, { 14019, 10, -4 }, { 6505, 10, -4 }, { -6733, 10, -4 }, { 27848, 10, -4 }, { 31916, 10, -4 }, { 7209, 10, -4 }, { -6456, 10, -4 }, { 14264, 10, -4 }, { -14075, 10, -4 }, { 23449, 10, -4 }, { -14254, 10, -4 }, { 14348, 10, -4 }, { -13034, 10, -4 }, { 27297, 10, -4 }, { -20091, 10, -4 }, { -15597, 10, -4 }, { 7778, 10, -4 }, { -5899, 10, -4 }, { -27272, 10, -4 }, { -22776, 10, -4 }, { -28614, 10, -4 }, { 34312, 10, -4 }, { 29859, 10, -4 }, { 42501, 10, -4 }, { 30948, 10, -4 }, { 8934, 10, -4 }, { 1279, 10, -3 }, { 24765, 10, -4 }, { 25024, 10, -4 }, { -23697, 10, -4 }, { 25716, 10, -4 }, { 21212, 10, -4 }, { 3782, 10, -3 }, { -19138, 10, -4 }, { -11101, 10, -4 }, { 13333, 10, -4 }, { -11009, 10, -4 }, { -31817, 10, -4 }, { -23816, 10, -4 }, { -34202, 10, -4 } }, z { { -6157, 10, -4 }, { 3887, 10, -4 }, { -6433, 10, -4 }, { -3739, 10, -4 }, { -12, 10, -2 }, { -2738, 10, -4 }, { -1859, 10, -4 }, { -881, 10, -4 }, { 1751, 10, -4 }, { -3778, 10, -4 }, { 1657, 10, -4 }, { 8171, 10, -4 }, { -1209, 10, -4 }, { -776, 10, -4 }, { 4501, 10, -4 }, { 8338, 10, -4 }, { -13005, 10, -4 }, { 10577, 10, -4 }, { 1964, 10, -4 }, { 46, 10, -2 }, { -13014, 10, -4 }, { 10568, 10, -4 }, { -1226, 10, -4 }, { -10344, 10, -4 }, { 6996, 10, -4 }, { 937, 10, -4 }, { -11773, 10, -4 }, { -8799, 10, -4 }, { 5785, 10, -4 }, { 18208, 10, -4 }, { -2797, 10, -4 }, { 6586, 10, -4 }, { -1477, 10, -4 }, { 1564, 10, -3 }, { 11077, 10, -4 }, { -22274, 10, -4 }, { 19851, 10, -4 }, { 2042, 10, -4 }, { 6733, 10, -4 }, { -22197, 10, -4 }, { 19744, 10, -4 }, { -1232, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04369D2C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 690802, 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 { 40617, 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 { "1100329 8 17836654023995625097", "11680986 33 18334305287760408195", "12236239 1 13397758581629819150", "12422481 6 18265306513928771072", "12553582 1 18118690916025575899", "12592029 89 18264210377628389552", "12741549 16 17271707396476429626", "12788726 201 17757565049119379562", "12839892 36 18122053462573807160", "13140716 1 18336553720657428113", "13540713 4 18261111859973273245", "138480 1 18337956688287486924", "14022349 108 18410855473224294384", "14178342 30 18047758384017093775", "14739800 52 17561367292183945625", "14787075 74 18041288660421349234", "14790565 3 17114394637168032820", "14955137 171 17762653618949486273", "15006816 218 18338236076079039652", "15420108 30 18200869711727925350", "15536298 74 18410578383604150637", "17804303 29 18262806138455804455", "20028762 73 17622731237808983119", "20510252 161 17761775066087965454", "20642791 105 17247512574187034300", "20691752 17 17385444310816052161", "20905425 154 18410300168708338076", "21452121 103 18410573994100341849", "21859007 373 17460295691355759757", "22182313 1 18040987424199902957", "2297311 6 18051420565582434086", "2334 1 18335427902333741461", "23352939 185 18129112134610107058", "23366157 5 18113907082055061860", "23402539 116 18195240014752193967", "23419403 2 18041821935970612310", "23557571 272 17909272382111981686", "23559900 14 18269556052759685430", "23728640 28 17618218855611295352", "2748010 2 18333456443614916309", "3298306 158 18339364179399174436", "3411729 13 18409165536911488328", "350125 39 18336553694608562461", "352729 6 17613730631560610461", "3886686 26 15954681380516957146", "4093350 32 17346331383422934781", "43471831 8 18120374516850079284", "5104073 3 18337123310973070617", "5385378 56 18342186599656040360", "58807428 26 18193830672957949592", "59755656 215 18408604794428975308", "6138700 20 18410582799532326652", "7364860 26 18412830196054902500", "81228 2 17623019992738870754", "9709674 26 18335988648858566443", "9981440 41 18050286161159609241" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45661, 10, -2 }, { 881, 10, -2 }, { 43, 10, -1 }, { 99, 10, -2 }, { 471, 10, -2 }, { 114, 10, -2 }, { 4, 10, -2 }, { 164, 10, -2 }, { -204, 10, -2 }, { -61, 10, -1 }, { 2, 10, -1 }, { -73, 10, -2 }, { -35, 10, -2 }, { 115, 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 { 994077, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2479, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 11, 2, 6, 7, 10, 8, 4, 5, 9, 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 { "30", "1 -0.57", "10 0.47", "11 0.47", "13 0.03", "14 -0.15", "15 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "28 0.4", "3 -0.87", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.11", "40 0.15", "41 0.15", "42 0.15", "5 -0.01", "6 0.37", "8 0.09", "9 0.09" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 13 17 18 21 22 23 rings", "6 4 5 8 9 10 11 rings", "6 8 9 14 15 19 20 rings" } } }, count { heavy-atom 23, 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 } } }