PC-Compounds ::= { { id { id cid 4593 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 18 }, aid2 { 17, 9, 10, 14, 8, 17, 24, 10, 18, 19, 7, 9, 11, 8, 12, 16, 20, 13, 13, 21, 15, 22, 23, 18, 25, 17, 19, 26, 27, 28, 29 }, order { double, single, single, single, single, single, single, double, single, triple, single, double, single, double, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 47564, 10, -4 }, { -28655, 10, -4 }, { 26391, 10, -4 }, { -48013, 10, -4 }, { 44642, 10, -4 }, { -7099, 10, -4 }, { 7171, 10, -4 }, { 12674, 10, -4 }, { -14953, 10, -4 }, { -35068, 10, -4 }, { -13674, 10, -4 }, { 16212, 10, -4 }, { -26928, 10, -4 }, { -38309, 10, -4 }, { 29513, 10, -4 }, { 5334, 10, -4 }, { 35432, 10, -4 }, { -50077, 10, -4 }, { 37844, 10, -4 }, { -11143, 10, -4 }, { -7444, 10, -4 }, { 11603, 10, -4 }, { -31495, 10, -4 }, { 30076, 10, -4 }, { -36039, 10, -4 }, { -55, 10, -2 }, { 8727, 10, -4 }, { 7249, 10, -4 }, { -59947, 10, -4 } }, y { { -8113, 10, -4 }, { 2541, 10, -4 }, { -16997, 10, -4 }, { 4506, 10, -4 }, { 27929, 10, -4 }, { -1459, 10, -4 }, { -3436, 10, -4 }, { -157, 10, -2 }, { 632, 10, -4 }, { 245, 10, -3 }, { -1599, 10, -4 }, { 8058, 10, -4 }, { 254, 10, -4 }, { 4797, 10, -4 }, { 7018, 10, -4 }, { -28827, 10, -4 }, { -6554, 10, -4 }, { 597, 10, -3 }, { 18532, 10, -4 }, { 928, 10, -4 }, { -3279, 10, -4 }, { 17829, 10, -4 }, { 95, 10, -4 }, { -26393, 10, -4 }, { 5356, 10, -4 }, { -2777, 10, -3 }, { -35507, 10, -4 }, { -33706, 10, -4 }, { 7794, 10, -4 } }, z { { -3107, 10, -4 }, { -6481, 10, -4 }, { -2039, 10, -4 }, { 4535, 10, -4 }, { 359, 10, -4 }, { 2679, 10, -4 }, { 962, 10, -4 }, { -692, 10, -4 }, { -8104, 10, -4 }, { 5846, 10, -4 }, { 15812, 10, -4 }, { 1161, 10, -4 }, { 17301, 10, -4 }, { -15961, 10, -4 }, { -148, 10, -4 }, { -1423, 10, -4 }, { -1888, 10, -4 }, { -8946, 10, -4 }, { 132, 10, -4 }, { -1826, 10, -3 }, { 24549, 10, -4 }, { 2474, 10, -4 }, { 27134, 10, -4 }, { -3252, 10, -4 }, { -26519, 10, -4 }, { -402, 10, -4 }, { 6569, 10, -4 }, { -11043, 10, -4 }, { -12937, 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 "000011F100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 459244, 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 { 35635, 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 { "11471102 20 18411420592447189430", "11543360 7 18341321250225107471", "11725454 13 17822554097333610985", "12119455 92 18261106383135505858", "12236239 1 17561082471121280947", "12403259 415 18187092766522713641", "12616971 3 17917999351740155825", "12633257 1 15502370166612215996", "12730499 353 18261115153901959491", "13583140 156 17821730554645437498", "13631057 29 17913196844244245927", "13760787 19 17989481897550733607", "13760787 5 18131356306018536201", "14251757 5 17271994656552827855", "15219456 202 18113904870246994675", "15342168 16 18263928907031185084", "15375358 24 17967248702357256181", "16752209 62 16271634574056306327", "1813 80 17556593054083123174", "18186145 218 18342184375200155582", "192875 21 17989207032085638616", "19862831 5 17703789215024852527", "200 152 18130504141725985923", "20279233 1 17822300045929002091", "204376 136 18338800116790363978", "20612939 158 18342741819206197412", "20645477 70 18411139108669872494", "21033648 29 17748823012133312533", "21065201 7 16443351952905662803", "21499 59 18341613749760485038", "21709351 56 18200033919671417788", "2255824 54 18272091535342827502", "23402539 116 15984816000335154885", "23557571 272 17313401014866820523", "23559900 14 16950566519749451762", "29717793 49 17489588918027202077", "3060560 45 18340486677839650718", "474 4 18343021112138808256", "495365 180 18336816550727419760", "5104073 3 18334577970564648275", "57096353 35 17417809560634431253", "633830 44 17987822746597952624", "77492 1 17561085765482542403", "8272917 22 18198910218998898743", "9999458 23 18260267443585687662" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36522, 10, -2 }, { 987, 10, -2 }, { 202, 10, -2 }, { 119, 10, -2 }, { 173, 10, -2 }, { 4, 10, -1 }, { 23, 10, -2 }, { -449, 10, -2 }, { -165, 10, -2 }, { -319, 10, -2 }, { -16, 10, -2 }, { 157, 10, -2 }, { -7, 10, -2 }, { 49, 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 { 808666, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1951, 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, 3, 4, 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 { "24", "1 -0.57", "10 0.14", "11 -0.15", "12 -0.15", "13 -0.11", "14 -0.3", "15 0.08", "16 0.14", "17 0.62", "18 0.08", "19 0.49", "2 0.33", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.37", "25 0.15", "29 0.15", "3 -0.54", "4 -0.57", "5 -0.56", "8 -0.03", "9 -0.18" } }, { 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 { 1, 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 acceptor", "1 3 donor", "1 5 acceptor", "3 2 4 10 cation", "5 2 4 10 14 18 rings", "6 2 6 9 10 11 13 rings", "6 3 7 8 12 15 17 rings" } } }, count { heavy-atom 19, 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 2 } } }