PC-Compounds ::= { { id { id cid 2833925 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 12, 15, 5, 6, 10, 11, 20, 31, 7, 21, 22, 8, 23, 24, 9, 25, 26, 9, 27, 28, 29, 30, 11, 12, 15, 13, 14, 16, 15, 17, 18, 32, 19, 33, 19, 34, 35, 36, 37, 38 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -5108, 10, -4 }, { 20974, 10, -4 }, { -19933, 10, -4 }, { -6075, 10, -4 }, { -28781, 10, -4 }, { -26685, 10, -4 }, { -38268, 10, -4 }, { -36134, 10, -4 }, { -45835, 10, -4 }, { -6359, 10, -4 }, { 6, 10, -4 }, { 87, 10, -3 }, { 15569, 10, -4 }, { 22342, 10, -4 }, { 14927, 10, -4 }, { 22746, 10, -4 }, { 36332, 10, -4 }, { 36678, 10, -4 }, { 43462, 10, -4 }, { -725, 10, -4 }, { -23081, 10, -4 }, { -34542, 10, -4 }, { -32343, 10, -4 }, { -19526, 10, -4 }, { -32524, 10, -4 }, { -45374, 10, -4 }, { -41765, 10, -4 }, { -30408, 10, -4 }, { -52692, 10, -4 }, { -51942, 10, -4 }, { -16028, 10, -4 }, { 17684, 10, -4 }, { 41862, 10, -4 }, { 42238, 10, -4 }, { 5431, 10, -3 }, { 6203, 10, -4 }, { -8956, 10, -4 }, { 394, 10, -3 } }, y { { 21369, 10, -4 }, { -25211, 10, -4 }, { -981, 10, -4 }, { -26286, 10, -4 }, { -7137, 10, -4 }, { 5765, 10, -4 }, { 3366, 10, -4 }, { 16483, 10, -4 }, { 10669, 10, -4 }, { -2263, 10, -4 }, { -14087, 10, -4 }, { 10671, 10, -4 }, { 103, 10, -2 }, { -186, 10, -3 }, { -14542, 10, -4 }, { 2227, 10, -3 }, { -2074, 10, -4 }, { 22017, 10, -4 }, { 9862, 10, -4 }, { -38332, 10, -4 }, { -11602, 10, -4 }, { -15188, 10, -4 }, { -165, 10, -3 }, { 10332, 10, -4 }, { 10665, 10, -4 }, { -1386, 10, -4 }, { 20937, 10, -4 }, { 24575, 10, -4 }, { 3697, 10, -4 }, { 18679, 10, -4 }, { -26192, 10, -4 }, { 31877, 10, -4 }, { -11422, 10, -4 }, { 31305, 10, -4 }, { 9675, 10, -4 }, { -43353, 10, -4 }, { -45369, 10, -4 }, { -36657, 10, -4 } }, z { { 184, 10, -4 }, { -1792, 10, -4 }, { -2075, 10, -4 }, { -3157, 10, -4 }, { 7833, 10, -4 }, { -13173, 10, -4 }, { 13576, 10, -4 }, { -7771, 10, -4 }, { 2497, 10, -4 }, { -1511, 10, -4 }, { -2025, 10, -4 }, { -264, 10, -4 }, { 414, 10, -4 }, { -92, 10, -4 }, { -1336, 10, -4 }, { 1578, 10, -4 }, { 568, 10, -4 }, { 2225, 10, -4 }, { 1725, 10, -4 }, { 2595, 10, -4 }, { 16073, 10, -4 }, { 3112, 10, -4 }, { -1895, 10, -3 }, { -20113, 10, -4 }, { 19418, 10, -4 }, { 20428, 10, -4 }, { -1605, 10, -3 }, { -3099, 10, -4 }, { -247, 10, -3 }, { 6807, 10, -4 }, { -5144, 10, -4 }, { 1991, 10, -4 }, { 194, 10, -4 }, { 3125, 10, -4 }, { 2233, 10, -4 }, { -4227, 10, -4 }, { 428, 10, -3 }, { 12365, 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 "002B3E0500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 639763, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40618, 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 { "10411042 1 17330554242395849527", "10493431 412 18340490087579212984", "10608611 8 18262234413720901109", "10967382 1 18411417285158932196", "1100329 8 18337382743629887786", "11471102 20 18411979126652225004", "11543360 7 15051447275407325680", "12236239 1 17561363959663492373", "12390115 104 17909281509155141552", "12553582 1 17330558644351705786", "12730499 353 18335700491160442285", "13140716 1 18267581489264301906", "13583140 156 16806142467526823652", "138480 1 17906451022168673038", "14178342 30 17906438180622400008", "14787075 74 17987240109042103763", "14790565 3 18338812173075690188", "15196674 1 18411418449095088844", "15219456 202 18261394403995790397", "15309172 13 18410858776138404449", "15375358 24 18261108548120958217", "16945 1 18411978061990738062", "1813 80 17270332967997256062", "18186145 218 18343588447048357300", "18219364 16 18409733967221826921", "19049666 15 17899416381539699317", "19591789 44 18337956791361609074", "20157964 124 18339922590252684461", "204376 136 18411139160003465803", "20510252 161 17694220380250769376", "20645477 70 18198052591354922127", "20739085 24 18192168017829105544", "21033648 29 18338784697784782584", "21524375 3 18271805773851267591", "21731228 192 18410296951308412539", "23184049 59 18410014346781611736", "2334 1 17979350095136820878", "23402539 116 18201431506620077988", "23493267 7 17894623755855864224", "23559900 14 18047746010031847203", "238 59 17758067667387139285", "25 1 18412258441487141652", "2748010 2 18335425642511128343", "3091708 16 9406892076845810018", "335352 9 18411699868595862758", "350125 39 17979077407183325393", "474 4 18341894056880527305", "495365 180 18267845230152696657", "5104073 3 18338229492157848416", "58807428 26 18337380613262234098", "633830 44 18131360678247920261", "7226269 152 18059851796969521408", "7364860 26 18267302019568170550", "77492 1 17489582325700554901", "7808743 9 18047757280559288572", "81228 2 17615957142322156763", "8272917 22 18270684143410741189" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38989, 10, -2 }, { 754, 10, -2 }, { 322, 10, -2 }, { 88, 10, -2 }, { 168, 10, -2 }, { 297, 10, -2 }, { 2, 10, -2 }, { -474, 10, -2 }, { 96, 10, -2 }, { -103, 10, -2 }, { -1, 10, -2 }, { 81, 10, -2 }, { -11, 10, -2 }, { 49, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 847147, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2113, 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, 4, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.57", "10 0.11", "11 0.11", "12 0.47", "13 0.09", "14 0.09", "15 0.47", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.37", "3 -0.84", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.87", "5 0.37", "6 0.37" } }, { 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 { 32, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "6 10 11 12 13 14 15 rings", "6 13 14 16 17 18 19 rings", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 20, 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 } } }