PC-Compounds ::= { { id { id cid 8831901 }, 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 }, element { s, s, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 3, 4, 6, 9, 13, 15, 8, 10, 14, 10, 13, 14, 9, 18, 19, 20, 21, 11, 12, 13, 15, 16, 22, 17, 23, 24, 25, 26, 27, 28 }, order { double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { 27913, 10, -4 }, { -33563, 10, -4 }, { 3263, 10, -3 }, { 32809, 10, -4 }, { 9759, 10, -4 }, { 11627, 10, -4 }, { -11839, 10, -4 }, { 24243, 10, -4 }, { 31672, 10, -4 }, { 5209, 10, -4 }, { -9413, 10, -4 }, { -17903, 10, -4 }, { -16716, 10, -4 }, { 1163, 10, -4 }, { -31242, 10, -4 }, { -13246, 10, -4 }, { -43101, 10, -4 }, { 27423, 10, -4 }, { 26709, 10, -4 }, { 28853, 10, -4 }, { 42498, 10, -4 }, { 6449, 10, -4 }, { -7331, 10, -4 }, { -21503, 10, -4 }, { -7132, 10, -4 }, { -43122, 10, -4 }, { -5255, 10, -3 }, { -43032, 10, -4 } }, y { { -10231, 10, -4 }, { 943, 10, -3 }, { -9919, 10, -4 }, { -20392, 10, -4 }, { 14316, 10, -4 }, { -10156, 10, -4 }, { 25157, 10, -4 }, { 16724, 10, -4 }, { 5561, 10, -4 }, { 1062, 10, -4 }, { 556, 10, -4 }, { -10922, 10, -4 }, { 12395, 10, -4 }, { 25316, 10, -4 }, { -7506, 10, -4 }, { -25025, 10, -4 }, { -16366, 10, -4 }, { 17431, 10, -4 }, { 26235, 10, -4 }, { 5011, 10, -4 }, { 6993, 10, -4 }, { 34989, 10, -4 }, { -27118, 10, -4 }, { -32206, 10, -4 }, { -27088, 10, -4 }, { -22809, 10, -4 }, { -10829, 10, -4 }, { -22764, 10, -4 } }, z { { 516, 10, -4 }, { -66, 10, -4 }, { 1424, 10, -3 }, { -862, 10, -3 }, { -67, 10, -4 }, { 292, 10, -4 }, { 114, 10, -4 }, { 313, 10, -4 }, { -6812, 10, -4 }, { 128, 10, -4 }, { 51, 10, -4 }, { -1, 10, -4 }, { 35, 10, -4 }, { 79, 10, -4 }, { -72, 10, -4 }, { 25, 10, -4 }, { -154, 10, -4 }, { 10779, 10, -4 }, { -4547, 10, -4 }, { -17383, 10, -4 }, { -6153, 10, -4 }, { 197, 10, -4 }, { 8999, 10, -4 }, { -82, 10, -4 }, { -8822, 10, -4 }, { 8703, 10, -4 }, { -188, 10, -4 }, { -9045, 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 "0086C39D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 299286, 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 { 35648, 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 { "10618630 7 18410576171295092678", "10967382 1 18266742569975860367", "10980938 120 18338801242029597500", "11132069 177 18341327782416697017", "11543360 7 15647063702178467655", "11578080 2 17242143826744969740", "12032990 46 18410860966650931079", "12553582 1 18340484585710334535", "13140716 1 18410853218461481129", "13583140 156 14476691767091464895", "14144814 61 18411420635043480099", "14178342 30 18049146788135615658", "14790565 3 18051427166715331993", "15196674 1 18410576184216956749", "15375462 189 18113900425029813675", "15442244 35 18411420583345584417", "15536298 74 18342176695408376576", "16752209 62 18192990426629855413", "16945 1 18193555558342318920", "18186145 218 17894910711295019511", "19591789 44 18410297986791163179", "20510252 161 18271805653560554544", "20559304 39 18338797926441510504", "20645477 70 18337949112382155175", "20871998 22 18413392037753702607", "20871999 31 18195826071914121342", "21197605 99 13794401328699402346", "21267235 1 18338245949913408550", "21296965 67 18411136956922652289", "21501502 16 18410015433271233009", "21501925 9 18410563011657748602", "2255824 54 17977386362573999045", "22721475 48 18409732875941372441", "23184049 29 18409725132331615608", "2334 1 18410011065547793417", "23402539 116 18341320120126709631", "23419403 2 14901357358483941679", "23463225 33 18409730681302897917", "23557571 272 18273219681875638286", "23559900 14 18198058084876757558", "2748010 2 18410005537951387261", "3091708 16 9064873600585372721", "335352 9 18194684770043396149", "34934 24 18267861881318533420", "5104073 3 18410575093485291937", "7364860 26 18197780122587345400", "81228 2 18337959969579132848", "8809292 202 18336271145430702083", "9709674 26 18411142462817998966" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33087, 10, -2 }, { 643, 10, -2 }, { 276, 10, -2 }, { 75, 10, -2 }, { 96, 10, -2 }, { 45, 10, -2 }, { -8, 10, -2 }, { -273, 10, -2 }, { 12, 10, -2 }, { 7, 10, -2 }, { 7, 10, -2 }, { -46, 10, -2 }, { -16, 10, -2 }, { -5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 697995, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1873, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "18", "1 1.38", "10 0.59", "11 -0.09", "12 -0.18", "13 0.17", "14 0.44", "15 -0.14", "16 0.18", "17 0.18", "2 -0.08", "22 0.06", "3 -0.65", "4 -0.65", "5 -0.47", "6 -0.64", "7 -0.58", "8 0.37", "9 0.11" } }, { 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 { 4, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "3 5 7 14 cation", "5 2 11 12 13 15 rings", "6 1 5 6 8 9 10 rings", "6 5 7 10 11 13 14 rings" } } }, count { heavy-atom 17, 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 1 } } }