PC-Compounds ::= { { id { id cid 6404643 }, 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 }, element { n, n, 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, 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 8, 17, 23, 8, 9, 4, 6, 9, 12, 20, 7, 8, 10, 11, 12, 13, 21, 14, 22, 16, 15, 24, 15, 25, 26, 18, 27, 28, 29, 30, 19, 31, 20, 32, 33 }, order { single, single, single, single, double, double, single, single, single, double, single, double, double, single, single, single, single, double, single, double, double, single, single, single, 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 }, conformers { { x { { -12381, 10, -4 }, { 8212, 10, -4 }, { -5419, 10, -4 }, { 8073, 10, -4 }, { 34305, 10, -4 }, { -11976, 10, -4 }, { -26404, 10, -4 }, { -5196, 10, -4 }, { 14237, 10, -4 }, { -33386, 10, -4 }, { -33329, 10, -4 }, { 28619, 10, -4 }, { -47296, 10, -4 }, { -47238, 10, -4 }, { -5422, 10, -3 }, { 35879, 10, -4 }, { -5973, 10, -4 }, { 49757, 10, -4 }, { 5592, 10, -3 }, { 47818, 10, -4 }, { -28137, 10, -4 }, { -28035, 10, -4 }, { -2214, 10, -3 }, { -52734, 10, -4 }, { -52631, 10, -4 }, { -6505, 10, -3 }, { 31221, 10, -4 }, { 271, 10, -4 }, { 237, 10, -4 }, { -13497, 10, -4 }, { 55765, 10, -4 }, { 66723, 10, -4 }, { 52131, 10, -4 } }, y { { -21692, 10, -4 }, { -1, 10, 0 }, { 14102, 10, -4 }, { 13966, 10, -4 }, { 14364, 10, -4 }, { 2373, 10, -4 }, { 347, 10, -3 }, { -952, 10, -3 }, { 1983, 10, -4 }, { 4001, 10, -4 }, { 4, 10, -1 }, { 2075, 10, -4 }, { 5061, 10, -4 }, { 5061, 10, -4 }, { 559, 10, -3 }, { -976, 10, -3 }, { -34459, 10, -4 }, { -8928, 10, -4 }, { 3538, 10, -4 }, { 14777, 10, -4 }, { 3601, 10, -4 }, { 3597, 10, -4 }, { -21366, 10, -4 }, { 5473, 10, -4 }, { 5472, 10, -4 }, { 6415, 10, -4 }, { -19562, 10, -4 }, { -35758, 10, -4 }, { -35775, 10, -4 }, { -42408, 10, -4 }, { -17974, 10, -4 }, { 4426, 10, -4 }, { 24733, 10, -4 } }, z { { 0, 10, 0 }, { 71, 10, -4 }, { 37, 10, -4 }, { 53, 10, -4 }, { 19, 10, -4 }, { 37, 10, -4 }, { 4, 10, -4 }, { 55, 10, -4 }, { 7, 10, -3 }, { 12067, 10, -4 }, { -12092, 10, -4 }, { 21, 10, -4 }, { 12034, 10, -4 }, { -12126, 10, -4 }, { -62, 10, -4 }, { -23, 10, -4 }, { -3, 10, -4 }, { -67, 10, -4 }, { -69, 10, -4 }, { -27, 10, -4 }, { 21582, 10, -4 }, { -21582, 10, -4 }, { -2725, 10, -4 }, { 21426, 10, -4 }, { -21544, 10, -4 }, { -88, 10, -4 }, { -22, 10, -4 }, { 8896, 10, -4 }, { -8923, 10, -4 }, { 32, 10, -4 }, { -101, 10, -4 }, { -104, 10, -4 }, { -27, 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 "0061BA2300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 713801, 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 { 35522, 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 { "10 15 17968090976263595344", "10906281 52 18059310828273416572", "11089746 13 17704069616787494032", "11578080 2 17201065157233906770", "12107183 9 16767910008513431778", "12236239 1 17846779590300801861", "12788726 201 17489041374517364296", "12969540 114 18261939800248996935", "13140716 1 18266463285606745608", "13533116 47 17846217705663001682", "13583140 156 17095517413749944809", "13675066 3 17821451283023683848", "13760787 5 18413388726386963780", "13862211 1 18411132511383710986", "14790565 3 18339648849541740521", "15099037 51 18409728465152403852", "15196674 1 18410855503246912642", "15788980 27 17676488354012897157", "19141452 34 18409448124347817678", "19489759 90 15051734179285716097", "200 152 17917988369366556321", "204376 136 18409450288948219579", "20602899 9 15698002980423605510", "20645477 56 18260824934213526684", "20645477 70 18337389340730789606", "21033648 144 18270107050056765484", "21033648 29 18261374655320133797", "21033650 10 16915411877524567184", "21236236 1 18339642356131340127", "21267235 1 18337679616459233178", "21478907 32 17907576179294548159", "22224240 67 18408611366477745347", "23402539 116 18060135427423481141", "23536379 177 16200435745248323132", "23559900 14 18271242824667999056", "23569943 247 17486227629593822062", "335352 9 18410856552020767054", "34797466 226 16009047058936383534", "34934 24 18336259133082213546", "350125 39 18266182927685574107", "3545911 37 18409731777236918196", "366044 4 18410011031124933499", "3759504 43 17894911853751396387", "474229 33 18410012135131943107", "5104073 3 18337666546799736930", "542803 24 17632579348673300960", "59755656 520 18342740719562902311", "633830 44 18129953269210097071", "69090 78 18411697690615050030" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38669, 10, -2 }, { 1223, 10, -2 }, { 204, 10, -2 }, { 91, 10, -2 }, { 369, 10, -2 }, { 215, 10, -2 }, { 0, 10, 0 }, { -402, 10, -2 }, { 3, 10, -2 }, { 54, 10, -2 }, { 0, 10, 0 }, { -125, 10, -2 }, { -13, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 848461, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2042, 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, 8, 4, 6, 7, 3, 5, 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 -0.87", "10 -0.15", "11 -0.15", "12 0.31", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.37", "18 -0.15", "19 -0.15", "2 -0.62", "20 0.16", "21 0.15", "22 0.15", "23 0.4", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.31", "31 0.15", "32 0.15", "33 0.15", "4 -0.31", "5 -0.62", "6 0.31", "8 0.41", "9 0.62" } }, { 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 { 3, 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 { "7", "1 1 cation", "1 1 donor", "1 5 acceptor", "3 2 4 9 cation", "6 2 3 4 6 8 9 rings", "6 5 12 16 18 19 20 rings", "6 7 10 11 13 14 15 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 } } }