PC-Compounds ::= { { id { id cid 713576 }, 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, 41, 42, 43 }, element { s, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 16, 8, 12, 17, 19, 17, 18, 20, 24, 16, 18, 35, 9, 13, 14, 10, 25, 26, 11, 15, 12, 27, 28, 29, 30, 31, 32, 33, 34, 16, 17, 20, 21, 36, 37, 22, 38, 39, 40, 23, 41, 24, 42, 43 }, order { single, single, single, single, single, single, double, double, single, single, 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, double, single, single, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -5949, 10, -4 }, { -45362, 10, -4 }, { 6364, 10, -4 }, { -12314, 10, -4 }, { 21443, 10, -4 }, { 40643, 10, -4 }, { 14587, 10, -4 }, { -46673, 10, -4 }, { -34809, 10, -4 }, { -21879, 10, -4 }, { -2171, 10, -3 }, { -33867, 10, -4 }, { -47912, 10, -4 }, { -59722, 10, -4 }, { -8707, 10, -4 }, { 92, 10, -3 }, { -5424, 10, -4 }, { 24033, 10, -4 }, { 10718, 10, -4 }, { 38353, 10, -4 }, { 23803, 10, -4 }, { 49292, 10, -4 }, { 59977, 10, -4 }, { 54194, 10, -4 }, { -36081, 10, -4 }, { -34556, 10, -4 }, { -35469, 10, -4 }, { -33104, 10, -4 }, { -38689, 10, -4 }, { -55784, 10, -4 }, { -50282, 10, -4 }, { -59519, 10, -4 }, { -61512, 10, -4 }, { -68285, 10, -4 }, { 18389, 10, -4 }, { 3131, 10, -4 }, { 12116, 10, -4 }, { 2741, 10, -3 }, { 31434, 10, -4 }, { 22602, 10, -4 }, { 49968, 10, -4 }, { 70568, 10, -4 }, { 58123, 10, -4 } }, y { { 20369, 10, -4 }, { 15102, 10, -4 }, { -22237, 10, -4 }, { -27328, 10, -4 }, { 26425, 10, -4 }, { -2465, 10, -4 }, { 4015, 10, -4 }, { 1766, 10, -4 }, { -7009, 10, -4 }, { 364, 10, -4 }, { 14071, 10, -4 }, { 22604, 10, -4 }, { 2027, 10, -4 }, { -3842, 10, -4 }, { -5053, 10, -4 }, { 4742, 10, -4 }, { -19007, 10, -4 }, { 14504, 10, -4 }, { -35852, 10, -4 }, { 10541, 10, -4 }, { -37286, 10, -4 }, { 18121, 10, -4 }, { 8906, 10, -4 }, { -3479, 10, -4 }, { -9507, 10, -4 }, { -16426, 10, -4 }, { 26101, 10, -4 }, { 31374, 10, -4 }, { 5381, 10, -4 }, { 8984, 10, -4 }, { -7905, 10, -4 }, { -3654, 10, -4 }, { -1414, 10, -3 }, { 2302, 10, -4 }, { -5368, 10, -4 }, { -42352, 10, -4 }, { -38611, 10, -4 }, { -47602, 10, -4 }, { -30719, 10, -4 }, { -34321, 10, -4 }, { 28822, 10, -4 }, { 11024, 10, -4 }, { -13468, 10, -4 } }, z { { 489, 10, -4 }, { -3816, 10, -4 }, { 2433, 10, -4 }, { -10021, 10, -4 }, { 1639, 10, -4 }, { -1656, 10, -4 }, { -919, 10, -4 }, { 158, 10, -3 }, { -3181, 10, -4 }, { -1967, 10, -4 }, { -532, 10, -4 }, { 496, 10, -4 }, { 169, 10, -2 }, { -424, 10, -3 }, { -2323, 10, -4 }, { -1086, 10, -4 }, { -3822, 10, -4 }, { 39, 10, -3 }, { 1644, 10, -4 }, { -62, 10, -4 }, { 9122, 10, -4 }, { 894, 10, -4 }, { -214, 10, -4 }, { -1749, 10, -4 }, { -13799, 10, -4 }, { 2421, 10, -4 }, { 10747, 10, -4 }, { -6011, 10, -4 }, { 21749, 10, -4 }, { 20017, 10, -4 }, { 20864, 10, -4 }, { -15199, 10, -4 }, { -978, 10, -4 }, { -1225, 10, -4 }, { -1926, 10, -4 }, { 6136, 10, -4 }, { -8864, 10, -4 }, { 8755, 10, -4 }, { 4819, 10, -4 }, { 19593, 10, -4 }, { 2211, 10, -4 }, { 72, 10, -4 }, { -2965, 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 "000AE36800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 555862, 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 { 45733, 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 { "10050765 1 18193837042821645773", "10493431 412 18410291445550378254", "10906281 52 18058470844592903732", "1100329 8 18268148840958184880", "11036077 3 18409171025879731318", "11578080 2 17024859356554575239", "11963148 33 18261667190671484563", "12107183 9 17690843354508252656", "12236239 1 17894910741539495836", "12592029 89 18409168783811721298", "12644460 14 18335984164343101523", "12838862 33 18338496622075742728", "13140716 1 18122916584150829721", "13533116 47 17704358745485317340", "138480 1 17833547899768668386", "13862211 1 18411697694635730277", "14022349 108 18339365145618934379", "14028597 1 17846230916359679219", "14784336 7 18059565962321053409", "14790565 3 18410579495895860844", "14866123 147 18339077219575484482", "15042514 8 18194404613817057631", "15099037 51 18341613741323726220", "15196674 1 18411418376012209548", "15927050 60 18411136961339965406", "17859628 97 18408884057771601106", "19591789 44 18339359798452988611", "20028762 73 18200591531160195959", "21033648 29 18340753910183120504", "21236236 1 18270682107712735655", "21267235 1 18411144657514528245", "21279426 13 18268713805525529612", "21360443 120 18187368706358010402", "21478907 32 17765148767263078063", "23366157 5 17970352511881572746", "23402539 116 18201433713937908245", "23419403 2 17535736408792578271", "23558518 356 17907573984312156054", "23559900 14 17905318533861139243", "25147074 1 18058158437546200013", "3004659 81 18408043992839845124", "3178227 256 18338529637420658993", "3298306 158 18408321056051569518", "335352 9 18340768233908894228", "338550 245 18335143115815972102", "350125 39 18411138064824222349", "3680242 22 18336824200576240778", "38695281 34 18273496758147137487", "404807 14 15045031384720186830", "474229 33 18410857685353783333", "5104073 3 18191599553796618113", "5265222 85 18264220278255948676", "59755656 215 18335701620003585727", "6138700 20 18339083675506968182", "7226269 152 17917997187108839704", "9709674 26 18197782318212114342" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46343, 10, -2 }, { 1235, 10, -2 }, { 356, 10, -2 }, { 83, 10, -2 }, { 3, 10, 0 }, { 361, 10, -2 }, { -2, 10, -1 }, { -452, 10, -2 }, { -58, 10, -2 }, { 222, 10, -2 }, { -36, 10, -2 }, { -65, 10, -2 }, { 21, 10, -2 }, { -49, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 984003, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 262, 10, 0 } } } } }, 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, 37, 10, 36, 43, 24, 9, 31, 22, 16, 21, 32, 19, 45, 40, 33, 5, 15, 29, 17, 39, 20, 42, 11, 13, 34, 25, 27, 46, 12, 8, 35, 44, 6, 28, 4, 30, 38, 18, 3, 14, 23, 41, 7, 2, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.08", "10 -0.18", "11 -0.14", "12 0.46", "15 -0.09", "16 0.1", "17 0.81", "18 0.71", "19 0.28", "2 -0.56", "20 0.05", "22 -0.15", "23 -0.15", "24 -0.01", "3 -0.43", "35 0.37", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.28", "7 -0.49", "8 0.28", "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 { 68, 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 { "9", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "3 8 13 14 hydrophobe", "5 1 10 11 15 16 rings", "5 6 20 22 23 24 rings", "6 2 8 9 10 11 12 rings" } } }, count { heavy-atom 24, 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 } } }