PC-Compounds ::= { { id { id cid 3163285 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 10, 10, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19 }, aid2 { 12, 7, 12, 21, 6, 8, 9, 31, 32, 6, 9, 10, 12, 8, 15, 16, 13, 11, 20, 14, 17, 14, 22, 23, 18, 24, 19, 25, 26, 27, 28, 19, 29, 30 }, order { double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -3393, 10, -4 }, { 18125, 10, -4 }, { 702, 10, -3 }, { -14526, 10, -4 }, { -15479, 10, -4 }, { -888, 10, -4 }, { 26578, 10, -4 }, { 20893, 10, -4 }, { -21831, 10, -4 }, { -22858, 10, -4 }, { -36621, 10, -4 }, { 4412, 10, -4 }, { -35593, 10, -4 }, { -42989, 10, -4 }, { 40426, 10, -4 }, { 29332, 10, -4 }, { -44533, 10, -4 }, { 48731, 10, -4 }, { 43193, 10, -4 }, { -17885, 10, -4 }, { 22269, 10, -4 }, { -40682, 10, -4 }, { -53703, 10, -4 }, { 4481, 10, -3 }, { 2516, 10, -3 }, { -44666, 10, -4 }, { -54861, 10, -4 }, { -40268, 10, -4 }, { 59513, 10, -4 }, { 49667, 10, -4 }, { -4536, 10, -4 }, { -19319, 10, -4 } }, y { { 24118, 10, -4 }, { 16318, 10, -4 }, { -8314, 10, -4 }, { 6788, 10, -4 }, { -25, 10, -3 }, { 1695, 10, -4 }, { 555, 10, -3 }, { -6674, 10, -4 }, { 2277, 10, -4 }, { -4698, 10, -4 }, { -6623, 10, -4 }, { 15217, 10, -4 }, { 349, 10, -4 }, { -41, 10, -2 }, { 7084, 10, -4 }, { -17504, 10, -4 }, { -11381, 10, -4 }, { -3782, 10, -4 }, { -16069, 10, -4 }, { -6679, 10, -4 }, { 25158, 10, -4 }, { 2273, 10, -4 }, { -558, 10, -3 }, { 16621, 10, -4 }, { -27139, 10, -4 }, { -22322, 10, -4 }, { -7761, 10, -4 }, { -77, 10, -2 }, { -2685, 10, -4 }, { -24537, 10, -4 }, { 8214, 10, -4 }, { 8561, 10, -4 } }, z { { -8058, 10, -4 }, { -5546, 10, -4 }, { 1917, 10, -4 }, { 24467, 10, -4 }, { 1099, 10, -4 }, { -497, 10, -4 }, { -2761, 10, -4 }, { 811, 10, -4 }, { 13248, 10, -4 }, { -986, 10, -3 }, { -8668, 10, -4 }, { -4995, 10, -4 }, { 14441, 10, -4 }, { 3483, 10, -4 }, { -3697, 10, -4 }, { 3468, 10, -4 }, { -20381, 10, -4 }, { -1023, 10, -4 }, { 2551, 10, -4 }, { -19329, 10, -4 }, { -8347, 10, -4 }, { 23852, 10, -4 }, { 4545, 10, -4 }, { -6504, 10, -4 }, { 6294, 10, -4 }, { -20629, 10, -4 }, { -19922, 10, -4 }, { -29774, 10, -4 }, { -173, 10, -3 }, { 4637, 10, -4 }, { 23887, 10, -4 }, { 33197, 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 "0030449500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 700668, 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 { 40627, 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 { "10062212 137 18059859480523166203", "11046707 91 17632290194622080359", "11471102 20 18259704523485696460", "11578080 2 17915150530077449841", "12236239 1 18202849863750499923", "12553582 1 18335709325517844830", "12596602 18 17561077029888392634", "12633257 1 16200159798105772995", "13134695 92 18334013925442454524", "13140716 1 18118127102968214776", "13544653 18 18187086126756429726", "13760787 5 18334019401868108940", "14289901 80 16702030768128294674", "14386348 63 17386012779454373874", "14576447 43 18269263719968520334", "15099037 37 15339116870922342047", "15375358 24 17530683234098271304", "16945 1 18260839215269864604", "17349148 13 18202567306104745575", "17357779 13 18040147409694606292", "17862501 102 17846498136208090518", "1813 80 18339659853437188324", "18186145 218 16732980916669935357", "18222031 100 18342731910600568542", "200 152 18411134736271566467", "20279233 1 17168148940109891522", "20645477 70 18041000656883170098", "21065201 7 16271659909440664126", "21069387 34 18411699928419683487", "21267235 1 18335148561882326550", "21728266 224 17274814762317867735", "221357 26 18041542699305008597", "22646028 1 18202562882177524326", "22646028 28 18272369775918695591", "23175994 123 17676213472143418917", "23402539 116 18409446959973888867", "23559900 14 16298380232967200466", "26918003 58 17530685407457283202", "2871803 45 18040995103664503710", "3286 77 17704061902804521866", "474 4 18055627576195615728", "5104073 3 18190173491568505648", "573450 72 17632860815207698635", "602551 16 16200146638136041518", "77492 1 18131078159820697889" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3702, 10, -1 }, { 951, 10, -2 }, { 163, 10, -2 }, { 147, 10, -2 }, { 188, 10, -2 }, { 27, 10, -2 }, { 35, 10, -2 }, { -39, 10, -1 }, { -81, 10, -2 }, { 67, 10, -2 }, { -37, 10, -2 }, { -181, 10, -2 }, { 17, 10, -2 }, { -158, 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 { 818746, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1974, 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, 5, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 -0.15", "11 -0.14", "12 0.63", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.55", "20 0.15", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.63", "30 0.15", "31 0.4", "32 0.4", "4 -0.9", "5 0.09", "6 0.36", "7 0.12", "8 0.18", "9 0.1" } }, { 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 { 1, 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 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 2 3 6 7 8 12 rings", "6 5 9 10 11 13 14 rings", "6 7 8 15 16 18 19 rings" } } }, count { heavy-atom 19, 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 6 } } }