PC-Compounds ::= { { id { id cid 323282 }, 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 }, element { f, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 17, 17, 18 }, aid2 { 15, 8, 16, 11, 16, 7, 16, 21, 11, 18, 25, 9, 10, 11, 12, 13, 19, 14, 20, 17, 22, 15, 23, 15, 24, 18, 26, 27 }, order { single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { -60865, 10, -4 }, { 13659, 10, -4 }, { 27324, 10, -4 }, { 386, 10, -3 }, { -8728, 10, -4 }, { 45147, 10, -4 }, { -22068, 10, -4 }, { 26008, 10, -4 }, { -32442, 10, -4 }, { -24509, 10, -4 }, { 32724, 10, -4 }, { 32189, 10, -4 }, { -45606, 10, -4 }, { -37674, 10, -4 }, { -48223, 10, -4 }, { 29, 10, -2 }, { 45147, 10, -4 }, { 51157, 10, -4 }, { -30517, 10, -4 }, { -16894, 10, -4 }, { -7561, 10, -4 }, { 27593, 10, -4 }, { -53822, 10, -4 }, { -39728, 10, -4 }, { 50155, 10, -4 }, { 4978, 10, -3 }, { 6087, 10, -3 } }, y { { 6407, 10, -4 }, { -7159, 10, -4 }, { -16276, 10, -4 }, { 9145, 10, -4 }, { -6784, 10, -4 }, { -2127, 10, -4 }, { -3413, 10, -4 }, { -2046, 10, -4 }, { -10962, 10, -4 }, { 7382, 10, -4 }, { -7549, 10, -4 }, { 7494, 10, -4 }, { -7627, 10, -4 }, { 10716, 10, -4 }, { 3211, 10, -4 }, { -559, 10, -4 }, { 12524, 10, -4 }, { 7623, 10, -4 }, { -19422, 10, -4 }, { 13658, 10, -4 }, { -14786, 10, -4 }, { 11679, 10, -4 }, { -13467, 10, -4 }, { 19153, 10, -4 }, { -5489, 10, -4 }, { 20221, 10, -4 }, { 10998, 10, -4 } }, z { { 5874, 10, -4 }, { -8183, 10, -4 }, { 14066, 10, -4 }, { 4818, 10, -4 }, { -6771, 10, -4 }, { 10244, 10, -4 }, { -3531, 10, -4 }, { -4905, 10, -4 }, { -8765, 10, -4 }, { 4809, 10, -4 }, { 7307, 10, -4 }, { -12054, 10, -4 }, { -5578, 10, -4 }, { 7999, 10, -4 }, { 2805, 10, -4 }, { -2609, 10, -4 }, { -821, 10, -3 }, { 2683, 10, -4 }, { -15303, 10, -4 }, { 9204, 10, -4 }, { -12942, 10, -4 }, { -20944, 10, -4 }, { -9619, 10, -4 }, { 14524, 10, -4 }, { 18417, 10, -4 }, { -14264, 10, -4 }, { 6065, 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 "0004EED200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 508743, 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 { 30446, 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 { "10354089 29 18187650214992410772", "10498660 4 17489592229499754360", "10912923 1 18408037433564960359", "11287383 113 16443067222354271321", "114674 6 16371564774715447066", "12107183 9 17614274472925081073", "12236239 1 18410009944292251934", "12390115 104 16772973389305229769", "12596602 18 18334016111896884179", "12730499 353 15482675697113321470", "13533116 47 17967531233669185835", "13631057 29 17899981822274186667", "13675066 3 15357697513060827958", "13760787 19 18409167739849928846", "13760787 5 18260543424787361447", "13955234 65 17749381569184042298", "14123238 8 18343582949584981957", "14251764 18 18342461452879337579", "14251764 75 16302355165155068852", "14252887 29 16515400742677319434", "14341114 328 18408885144108001242", "14573314 32 15769783441701747216", "15242439 84 15554450699388004831", "15788980 27 15285354041778622199", "17834072 33 18334011735161659187", "17844677 252 13695870315881978855", "19050596 39 18333448763707047174", "19141452 34 15864361272034407235", "200 152 17385437722067246861", "20645477 56 17418375788127687615", "20645477 70 17095514076787495082", "21033648 29 16588571115228281413", "221357 26 13902193655495987883", "22289505 5 14692574295331034394", "23402539 116 18131626807659553053", "23557571 272 17274555247192761257", "23559900 14 17346325877559503286", "26918003 58 16660363688076937896", "300161 21 18410851062413979725", "3060560 45 13038906642814556020", "33824 294 16877937222915193610", "34797466 226 16701746063099144972", "3545911 37 17489593354875858341", "4340502 62 17676211285709614371", "465052 167 15719381825370521928", "474 4 17969507202578841188", "5104073 3 17677612128401526320", "5374978 207 17894348873859557564", "542803 24 18411982472510675037", "5924683 9 16733558250832978019" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33559, 10, -2 }, { 1291, 10, -2 }, { 123, 10, -2 }, { 111, 10, -2 }, { 408, 10, -2 }, { 4, 10, -2 }, { 7, 10, -2 }, { -262, 10, -2 }, { 112, 10, -2 }, { 8, 10, -2 }, { 1, 10, -1 }, { -88, 10, -2 }, { 13, 10, -2 }, { -142, 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 { 722734, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 183, 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 { 1, 42, 15, 41, 32, 22, 9, 31, 3, 23, 30, 26, 5, 37, 6, 40, 25, 14, 4, 13, 39, 24, 8, 16, 29, 2, 27, 33, 20, 11, 35, 38, 36, 19, 12, 34, 21, 28, 7, 10, 18, 17 } } } } }, 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 -0.19", "10 -0.15", "11 0.62", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.19", "16 0.78", "17 -0.15", "18 -0.04", "19 0.15", "2 -0.23", "20 0.15", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.37", "26 0.15", "27 0.15", "3 -0.57", "4 -0.57", "5 -0.55", "6 -0.54", "7 0.12", "8 0.09", "9 -0.15" } }, { 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, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 6 8 11 12 17 18 rings", "6 7 9 10 13 14 15 rings" } } }, count { heavy-atom 18, 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 } } }