PC-Compounds ::= { { id { id cid 22299160 }, 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 }, element { s, o, o, o, o, n, 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, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 10, 15, 7, 11, 16, 36, 16, 17, 15, 17, 31, 8, 12, 13, 9, 21, 22, 10, 14, 11, 23, 24, 25, 26, 27, 28, 29, 30, 15, 16, 18, 19, 32, 33, 20, 34, 35, 37, 38, 39 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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, 39 }, conformers { { x { { 2889, 10, -4 }, { -36869, 10, -4 }, { 10355, 10, -4 }, { -12042, 10, -4 }, { 30336, 10, -4 }, { 20741, 10, -4 }, { -40163, 10, -4 }, { -29749, 10, -4 }, { -1586, 10, -3 }, { -13638, 10, -4 }, { -24379, 10, -4 }, { -41344, 10, -4 }, { -53906, 10, -4 }, { -3648, 10, -4 }, { 7338, 10, -4 }, { -2494, 10, -4 }, { 31289, 10, -4 }, { 44811, 10, -4 }, { 56497, 10, -4 }, { 69836, 10, -4 }, { -30998, 10, -4 }, { -31388, 10, -4 }, { -22312, 10, -4 }, { -25436, 10, -4 }, { -48079, 10, -4 }, { -45182, 10, -4 }, { -31721, 10, -4 }, { -61451, 10, -4 }, { -5368, 10, -3 }, { -5722, 10, -3 }, { 2323, 10, -3 }, { 45627, 10, -4 }, { 45013, 10, -4 }, { 55506, 10, -4 }, { 56337, 10, -4 }, { 10612, 10, -4 }, { 7806, 10, -3 }, { 71285, 10, -4 }, { 70436, 10, -4 } }, y { { 15657, 10, -4 }, { 15807, 10, -4 }, { -28298, 10, -4 }, { -31448, 10, -4 }, { 17942, 10, -4 }, { -3614, 10, -4 }, { 3605, 10, -4 }, { -7368, 10, -4 }, { -1905, 10, -4 }, { 11694, 10, -4 }, { 22001, 10, -4 }, { 5982, 10, -4 }, { -691, 10, -4 }, { -9221, 10, -4 }, { -89, 10, -3 }, { -23585, 10, -4 }, { 572, 10, -3 }, { -1265, 10, -4 }, { 855, 10, -3 }, { 1325, 10, -4 }, { -15858, 10, -4 }, { -11016, 10, -4 }, { 29666, 10, -4 }, { 26965, 10, -4 }, { 14375, 10, -4 }, { -2902, 10, -4 }, { 8508, 10, -4 }, { 699, 10, -3 }, { -1924, 10, -4 }, { -10111, 10, -4 }, { -13466, 10, -4 }, { -7905, 10, -4 }, { -7483, 10, -4 }, { 15404, 10, -4 }, { 14708, 10, -4 }, { -38102, 10, -4 }, { 8546, 10, -4 }, { -5362, 10, -4 }, { -4628, 10, -4 } }, z { { -1202, 10, -4 }, { -5549, 10, -4 }, { 3, 10, -4 }, { -724, 10, -4 }, { -348, 10, -4 }, { -17, 10, -3 }, { 1447, 10, -4 }, { -1957, 10, -4 }, { -1434, 10, -4 }, { -1721, 10, -4 }, { -1995, 10, -4 }, { 16588, 10, -4 }, { -3869, 10, -4 }, { -863, 10, -4 }, { -682, 10, -4 }, { -544, 10, -4 }, { -25, 10, -4 }, { 586, 10, -4 }, { 758, 10, -4 }, { 17, 10, -2 }, { 4849, 10, -4 }, { -12183, 10, -4 }, { -9533, 10, -4 }, { 7706, 10, -4 }, { 18662, 10, -4 }, { 21718, 10, -4 }, { 21152, 10, -4 }, { -1807, 10, -4 }, { -14759, 10, -4 }, { 622, 10, -4 }, { 138, 10, -4 }, { -8102, 10, -4 }, { 9616, 10, -4 }, { 9261, 10, -4 }, { -8314, 10, -4 }, { 205, 10, -4 }, { 1795, 10, -4 }, { -6845, 10, -4 }, { 10867, 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 "0154421800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 487316, 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 { 50867, 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 18261667178028682080", "10411042 1 17761774365771854847", "10967382 1 18410292506307067191", "11578080 2 16662878138394941351", "12011746 2 18408880746204018893", "12236239 1 17676205784526381756", "12390115 104 18200044931857243192", "12592029 89 18335703802052934474", "12838862 33 18338778070776305981", "13140716 1 18193566781545362417", "13533116 47 17774723061779026558", "13544592 145 18271818882782408902", "13583140 156 16877935057718724489", "13862211 1 18410289237605041223", "14787075 74 18130502019980811385", "14790565 3 18410300198525702012", "14866123 147 18337107985686720018", "15042514 8 18263928915536723363", "15099037 51 18411983576739347644", "15196674 1 18338233747953213364", "15309172 13 18410299112019613473", "16945 1 18336276665217843605", "17980427 23 17386014935876487037", "19591789 44 18411136982645061235", "20510252 161 18271808977786367096", "20645477 56 18410291424160106780", "21033648 29 18338781369353933208", "21236236 1 18269835470452485495", "21267235 1 18408890658666797541", "21279426 13 18197500615322445452", "21478907 32 17835238222465351735", "21524375 3 18343584053265184471", "22224240 67 18413395341327287275", "23198884 109 16487258768049262384", "23402539 116 18342731949012473444", "23536379 177 15841557349176560300", "23559900 14 18200590415106820208", "2748010 2 18119812404937481415", "283562 15 18341613655588242129", "3004659 81 18334860473304742238", "335352 9 18410291445149653492", "34934 24 18339637833683180221", "350125 39 18409446981538896388", "3545911 37 18413389839532326276", "366044 4 18409728469415910922", "4214541 1 18410572920769935412", "474229 33 18409730672892317879", "5104073 3 18190187776244532345", "57003041 33 18335413561316783517", "58051976 378 18412545383925500357", "59755656 215 18412548674572303038", "59755656 520 18409441509819074990", "6138700 20 18338235969110896278", "69090 78 18412261761391255902", "7226269 152 18060421305121608832", "7364860 26 18123750855271988583", "81228 2 17833814346264004683" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38698, 10, -2 }, { 1199, 10, -2 }, { 244, 10, -2 }, { 78, 10, -2 }, { 1595, 10, -2 }, { 175, 10, -2 }, { -23, 10, -2 }, { -356, 10, -2 }, { -109, 10, -2 }, { -78, 10, -2 }, { 16, 10, -2 }, { -69, 10, -2 }, { -13, 10, -2 }, { -5, 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 { 797253, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2243, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 7, 16, 5, 18, 17, 4, 3, 8, 13, 10, 2, 11, 9, 12, 14, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.08", "10 -0.14", "11 0.46", "14 -0.09", "15 0.1", "16 0.81", "17 0.57", "18 0.06", "2 -0.56", "3 -0.65", "31 0.37", "36 0.5", "4 -0.57", "5 -0.57", "6 -0.49", "7 0.28", "8 0.18", "9 -0.18" } }, { 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 { 58, 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 { "10", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 3 4 16 anion", "3 7 12 13 hydrophobe", "5 1 9 10 14 15 rings", "6 2 7 8 9 10 11 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 4 } } }