PC-Compounds ::= { { id { id cid 160410 }, 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 }, element { n, n, 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, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20 }, aid2 { 4, 6, 9, 3, 18, 31, 5, 7, 21, 7, 8, 6, 22, 23, 24, 25, 13, 10, 14, 12, 16, 11, 26, 27, 12, 28, 29, 17, 15, 30, 15, 32, 33, 19, 34, 20, 35, 36, 37, 38, 20, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 3, above 2, top 5, bottom 7, below 21, parity any, type tetrahedral } }, 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 }, conformers { { x { { 2128, 10, -4 }, { -31759, 10, -4 }, { -27023, 10, -4 }, { -693, 10, -3 }, { -1679, 10, -3 }, { -371, 10, -3 }, { -21061, 10, -4 }, { -2819, 10, -4 }, { 16279, 10, -4 }, { 11412, 10, -4 }, { 19796, 10, -4 }, { 25012, 10, -4 }, { -30291, 10, -4 }, { -12361, 10, -4 }, { -25952, 10, -4 }, { 22218, 10, -4 }, { 38941, 10, -4 }, { -37534, 10, -4 }, { 36024, 10, -4 }, { 44419, 10, -4 }, { -35585, 10, -4 }, { -20241, 10, -4 }, { -1497, 10, -3 }, { 3146, 10, -4 }, { -5175, 10, -4 }, { 15926, 10, -4 }, { 11256, 10, -4 }, { 14233, 10, -4 }, { 28158, 10, -4 }, { -40981, 10, -4 }, { -2416, 10, -3 }, { -9105, 10, -4 }, { -33073, 10, -4 }, { 1614, 10, -3 }, { 45626, 10, -4 }, { -4468, 10, -3 }, { -29947, 10, -4 }, { -43086, 10, -4 }, { 40134, 10, -4 }, { 55152, 10, -4 } }, y { { -5179, 10, -4 }, { -16945, 10, -4 }, { -9883, 10, -4 }, { 58, 10, -2 }, { -17877, 10, -4 }, { -18555, 10, -4 }, { 3581, 10, -4 }, { 19205, 10, -4 }, { -5817, 10, -4 }, { 24239, 10, -4 }, { 17336, 10, -4 }, { 4525, 10, -4 }, { 1388, 10, -3 }, { 29248, 10, -4 }, { 26625, 10, -4 }, { -1718, 10, -3 }, { 3255, 10, -4 }, { -29786, 10, -4 }, { -18345, 10, -4 }, { -8128, 10, -4 }, { -8083, 10, -4 }, { -27909, 10, -4 }, { -12841, 10, -4 }, { -24527, 10, -4 }, { -23949, 10, -4 }, { 23543, 10, -4 }, { 34904, 10, -4 }, { 15418, 10, -4 }, { 23895, 10, -4 }, { 11881, 10, -4 }, { -18373, 10, -4 }, { 39428, 10, -4 }, { 34515, 10, -4 }, { -25461, 10, -4 }, { 11294, 10, -4 }, { -28968, 10, -4 }, { -37293, 10, -4 }, { -33649, 10, -4 }, { -27249, 10, -4 }, { -8942, 10, -4 } }, z { { 2256, 10, -4 }, { -7264, 10, -4 }, { 4666, 10, -4 }, { 677, 10, -4 }, { 12558, 10, -4 }, { 4914, 10, -4 }, { 1123, 10, -4 }, { -1605, 10, -4 }, { 76, 10, -4 }, { -944, 10, -4 }, { 9666, 10, -4 }, { 3893, 10, -4 }, { -1638, 10, -4 }, { -4568, 10, -4 }, { -4675, 10, -4 }, { -5971, 10, -4 }, { 2055, 10, -4 }, { -3659, 10, -4 }, { -7829, 10, -4 }, { -3732, 10, -4 }, { 11321, 10, -4 }, { 15237, 10, -4 }, { 22167, 10, -4 }, { 11085, 10, -4 }, { -4524, 10, -4 }, { -10926, 10, -4 }, { 1687, 10, -4 }, { 18923, 10, -4 }, { 12395, 10, -4 }, { -14, 10, -2 }, { -13899, 10, -4 }, { -6648, 10, -4 }, { -6859, 10, -4 }, { -9546, 10, -4 }, { 5061, 10, -4 }, { 4599, 10, -4 }, { -1255, 10, -4 }, { -12274, 10, -4 }, { -12495, 10, -4 }, { -5128, 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 "0002729A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 783683, 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 { 35568, 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 18265335178145144155", "10608611 8 18411698768852294968", "10616163 171 18411703149597669694", "10693767 8 17767937880781033637", "10906281 52 17972603470108657953", "10967382 1 18121217571696329784", "11132069 177 18338794520627468416", "11578080 2 17058624435214941009", "116883 192 18337951298256270877", "12403259 226 18341890835497027074", "12553582 1 18119545463618494731", "12730499 353 17467627101640821325", "13140716 1 18409454704100864225", "13583140 156 15123515770051256010", "138480 1 15960332844370625701", "14223421 5 18341046414851358344", "14251745 187 18411693262466812368", "14363568 33 17470476360926182368", "14790565 3 17907307550206434113", "15196674 1 18411419510189361816", "16945 1 17904489845680260049", "17357779 13 18337661022817828463", "19049666 15 18339923710584501560", "19141452 34 18272095998166860131", "19591789 44 17977668602439568441", "20510252 161 18410016506986469321", "20600515 1 17170935231180900044", "20645477 70 17758949708084291463", "20905425 154 18340773753121081004", "21285901 2 17681811227901148519", "21501502 16 18337679705815081676", "21524375 3 17683809804611060819", "221490 88 18413673517616263254", "22721475 48 18409736191898926096", "22802520 49 18341611495018712304", "23184049 29 18408600378959462568", "2334 1 18336265764116339553", "23402539 116 18335977589380952838", "23419403 2 17631995533736893560", "23557571 272 18342748381657698046", "23558518 356 18261110806878377032", "23559900 14 18124876760254682598", "25 1 17977382733310614621", "2748010 2 18409162251034659849", "3084891 72 17619342113448599488", "3286 77 17273980314243291107", "335352 9 18050005489547439484", "5104073 3 18341610396013539458", "7364860 26 17979639257746652640", "81228 2 18261112993317144833", "8809292 202 18337394833703589992", "9709674 26 18270118994460457710" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40163, 10, -2 }, { 683, 10, -2 }, { 353, 10, -2 }, { 88, 10, -2 }, { 341, 10, -2 }, { 56, 10, -2 }, { 1, 10, -1 }, { -318, 10, -2 }, { -108, 10, -2 }, { -281, 10, -2 }, { -45, 10, -2 }, { 0, 10, 0 }, { -17, 10, -2 }, { 8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 882536, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 212, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 2, 1, 7, 6, 5, 3, 9, 4, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.57", "10 0.14", "11 0.14", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.27", "19 -0.15", "2 -0.9", "20 -0.15", "3 0.41", "30 0.15", "31 0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 0.1", "40 0.15", "6 0.37", "7 -0.14", "8 -0.14", "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 { 2, 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 2 cation", "1 2 donor", "6 1 3 4 5 6 7 rings", "6 4 7 8 13 14 15 rings", "6 9 12 16 17 19 20 rings", "7 1 4 8 9 10 11 12 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }