PC-Compounds ::= { { id { id cid 2229090 }, 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, 44, 45, 46, 47 }, element { o, n, n, n, n, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 8, 9, 6, 7, 10, 10, 13, 12, 13, 13, 16, 36, 8, 26, 27, 9, 28, 29, 30, 31, 32, 33, 11, 12, 14, 15, 17, 34, 18, 35, 20, 22, 18, 37, 38, 20, 21, 24, 39, 23, 25, 23, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 19571, 10, -4 }, { 16931, 10, -4 }, { 1451, 10, -4 }, { 8918, 10, -4 }, { -13943, 10, -4 }, { 18486, 10, -4 }, { 11757, 10, -4 }, { 26025, 10, -4 }, { 19651, 10, -4 }, { 14377, 10, -4 }, { 25056, 10, -4 }, { 21722, 10, -4 }, { -52, 10, -3 }, { 38478, 10, -4 }, { 32142, 10, -4 }, { -26204, 10, -4 }, { 4869, 10, -3 }, { 45515, 10, -4 }, { -39465, 10, -4 }, { -27311, 10, -4 }, { -50536, 10, -4 }, { -373, 10, -2 }, { -49455, 10, -4 }, { -40386, 10, -4 }, { -6365, 10, -3 }, { 23916, 10, -4 }, { 852, 10, -3 }, { 1171, 10, -4 }, { 12512, 10, -4 }, { 26183, 10, -4 }, { 36428, 10, -4 }, { 30016, 10, -4 }, { 15097, 10, -4 }, { 41239, 10, -4 }, { 29925, 10, -4 }, { -14728, 10, -4 }, { 59069, 10, -4 }, { 53428, 10, -4 }, { -18987, 10, -4 }, { -36589, 10, -4 }, { -57978, 10, -4 }, { -43251, 10, -4 }, { -30801, 10, -4 }, { -47689, 10, -4 }, { -62699, 10, -4 }, { -6735, 10, -3 }, { -71304, 10, -4 } }, y { { -42952, 10, -4 }, { -15066, 10, -4 }, { 2437, 10, -4 }, { 25318, 10, -4 }, { 20091, 10, -4 }, { -21312, 10, -4 }, { -23894, 10, -4 }, { -34488, 10, -4 }, { -36937, 10, -4 }, { -1326, 10, -4 }, { 7582, 10, -4 }, { 21215, 10, -4 }, { 15708, 10, -4 }, { 3408, 10, -4 }, { 30434, 10, -4 }, { 13207, 10, -4 }, { 12835, 10, -4 }, { 26363, 10, -4 }, { -6416, 10, -4 }, { 407, 10, -4 }, { -45, 10, -3 }, { 19158, 10, -4 }, { 12336, 10, -4 }, { -20102, 10, -4 }, { -7557, 10, -4 }, { -14744, 10, -4 }, { -23139, 10, -4 }, { -25957, 10, -4 }, { -19093, 10, -4 }, { -39728, 10, -4 }, { -32841, 10, -4 }, { -35297, 10, -4 }, { -43988, 10, -4 }, { -7097, 10, -4 }, { 41082, 10, -4 }, { 30172, 10, -4 }, { 9652, 10, -4 }, { 33787, 10, -4 }, { -4286, 10, -4 }, { 29114, 10, -4 }, { 17129, 10, -4 }, { -27414, 10, -4 }, { -23397, 10, -4 }, { -20292, 10, -4 }, { -16814, 10, -4 }, { -9882, 10, -4 }, { -1454, 10, -4 } }, z { { -2977, 10, -4 }, { -669, 10, -4 }, { -249, 10, -4 }, { 913, 10, -4 }, { 171, 10, -4 }, { -13879, 10, -4 }, { 9842, 10, -4 }, { -12488, 10, -4 }, { 9964, 10, -4 }, { -123, 10, -4 }, { 504, 10, -4 }, { 1022, 10, -4 }, { 285, 10, -4 }, { 624, 10, -4 }, { 1657, 10, -4 }, { -396, 10, -4 }, { 1263, 10, -4 }, { 1781, 10, -4 }, { 4502, 10, -4 }, { 5069, 10, -4 }, { -1532, 10, -4 }, { -6431, 10, -4 }, { -6998, 10, -4 }, { 1041, 10, -3 }, { -2266, 10, -4 }, { -20773, 10, -4 }, { -1808, 10, -3 }, { 7843, 10, -4 }, { 19667, 10, -4 }, { -22096, 10, -4 }, { -9432, 10, -4 }, { 13155, 10, -4 }, { 16988, 10, -4 }, { 275, 10, -4 }, { 2071, 10, -4 }, { -783, 10, -4 }, { 137, 10, -3 }, { 2285, 10, -4 }, { 10217, 10, -4 }, { -10739, 10, -4 }, { -1174, 10, -3 }, { 2782, 10, -4 }, { 14573, 10, -4 }, { 18564, 10, -4 }, { -8034, 10, -4 }, { 7772, 10, -4 }, { -7187, 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 "0022036200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 995152, 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 { 35554, 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 { "10074138 170 17548385543421045456", "10090160 65 18339073890780274597", "10411042 1 17907015071834474590", "11421498 54 17274834540235850336", "114674 6 18334863787811765147", "11488393 25 17987537934907063382", "11578080 2 17097762474896995956", "11719270 70 18411409631522014072", "11963148 33 18263917894819986123", "12107183 9 17695356876264587393", "12293681 25 17970090918203091619", "12788726 201 17038397488440298506", "12839892 36 18337656599186201504", "12969540 37 18191868916401453974", "13009979 54 17272015259341634266", "13257819 37 18190762992904249276", "13402501 40 18262520428598960403", "13533116 47 18272649018440755785", "138480 1 18122342372207803530", "14790565 3 18193841663610740644", "14863182 85 18336555996568329332", "14955137 171 18269261375897376658", "16728300 4 17607492806429108672", "17492 89 18341048494100865271", "18681886 176 18190738824881350056", "19591789 44 18339080505493705144", "20028762 73 18272086153896277966", "20197701 30 18340482387151211728", "20286276 3 18195532493609060085", "20567600 347 18333732442144399170", "20567600 70 18118961395654361810", "20600515 1 17400331483386676616", "20645477 70 18412542089764841861", "20693207 138 18116718409191987957", "20775438 99 17541899175761730548", "21033650 10 16444196287942558309", "21054139 6 18128806624532106807", "21133410 32 16449880823051351394", "21197605 99 18194406821261852147", "221490 88 18338241448797946047", "22440779 20 16886729948630398297", "22956985 138 18044362834935185034", "23559900 14 18194394503168306003", "238918 7 18194693785169603666", "239999 70 18272656722884097846", "25222932 49 18058442270328211711", "3298306 158 18410857693627206956", "33824 294 18410855468723390641", "38695281 34 18272370922917790814", "4073 2 18334862731988093601", "4280585 95 17905042552353471474", "474229 33 18337954618271577304", "484989 97 18265354909799882814", "5104073 3 18409446998977326745", "57307002 85 17532675591769581922", "57359948 33 17676762090328856173", "59755656 215 18334858324607673925", "6433294 58 18409166571909046115", "6669772 16 18201163243468828324", "9709674 26 18337111177236849275", "9777508 108 17550377888344641936" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48869, 10, -2 }, { 1137, 10, -2 }, { 465, 10, -2 }, { 94, 10, -2 }, { 1365, 10, -2 }, { 436, 10, -2 }, { -9, 10, -2 }, { -322, 10, -2 }, { -4, 10, -1 }, { -562, 10, -2 }, { -13, 10, -2 }, { -4, 10, -2 }, { 7, 10, -1 }, { 135, 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 { 1066724, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2635, 10, -1 } } } } }, 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, 12, 26, 13, 8, 23, 10, 16, 14, 3, 4, 22, 6, 17, 2, 7, 24, 9, 27, 25, 20, 21, 15, 11, 19, 28, 5, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.56", "10 0.41", "12 0.31", "13 0.72", "14 -0.15", "15 -0.15", "16 0.1", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.84", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.14", "25 0.14", "3 -0.62", "34 0.15", "35 0.15", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "5 -0.6", "6 0.37", "7 0.37", "8 0.28", "9 0.28" } }, { 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 { 42, 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 1 acceptor", "1 5 donor", "4 3 4 5 13 cation", "6 1 2 6 7 8 9 rings", "6 11 12 14 15 17 18 rings", "6 16 19 20 21 22 23 rings", "6 3 4 10 11 12 13 rings" } } }, count { heavy-atom 25, 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 3 } } }