PC-Compounds ::= { { id { id cid 16342004 }, 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 }, element { s, s, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 13, 13, 13, 13, 14, 14, 14, 16, 17, 17, 18, 18, 19 }, aid2 { 10, 12, 16, 19, 15, 11, 12, 12, 15, 28, 7, 8, 20, 21, 9, 22, 23, 10, 24, 25, 11, 26, 27, 11, 14, 15, 29, 30, 16, 31, 32, 17, 18, 33, 19, 34, 35 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -24838, 10, -4 }, { 57736, 10, -4 }, { 6049, 10, -4 }, { -22149, 10, -4 }, { -1888, 10, -4 }, { -62876, 10, -4 }, { -598, 10, -2 }, { -52791, 10, -4 }, { -45861, 10, -4 }, { -38931, 10, -4 }, { -35644, 10, -4 }, { -15477, 10, -4 }, { 21941, 10, -4 }, { 32876, 10, -4 }, { 7922, 10, -4 }, { 46631, 10, -4 }, { 5198, 10, -3 }, { 65372, 10, -4 }, { 69749, 10, -4 }, { -62656, 10, -4 }, { -73007, 10, -4 }, { -67399, 10, -4 }, { -60378, 10, -4 }, { -53803, 10, -4 }, { -55057, 10, -4 }, { -46158, 10, -4 }, { -43076, 10, -4 }, { 1214, 10, -4 }, { 22977, 10, -4 }, { 22793, 10, -4 }, { 31775, 10, -4 }, { 31652, 10, -4 }, { 4661, 10, -3 }, { 71488, 10, -4 }, { 79427, 10, -4 } }, y { { -1844, 10, -3 }, { 7653, 10, -4 }, { 16308, 10, -4 }, { 7212, 10, -4 }, { -5799, 10, -4 }, { -3076, 10, -4 }, { 9471, 10, -4 }, { -14413, 10, -4 }, { 15203, 10, -4 }, { -8942, 10, -4 }, { 4396, 10, -4 }, { -4085, 10, -4 }, { -1688, 10, -4 }, { 894, 10, -3 }, { 4247, 10, -4 }, { 2786, 10, -4 }, { -6729, 10, -4 }, { -10067, 10, -4 }, { -2976, 10, -4 }, { -386, 10, -4 }, { -6637, 10, -4 }, { 17151, 10, -4 }, { 6872, 10, -4 }, { -22082, 10, -4 }, { -19115, 10, -4 }, { 20448, 10, -4 }, { 22527, 10, -4 }, { -15438, 10, -4 }, { -7191, 10, -4 }, { -8954, 10, -4 }, { 14441, 10, -4 }, { 16321, 10, -4 }, { -11104, 10, -4 }, { -17295, 10, -4 }, { -353, 10, -3 } }, z { { -185, 10, -3 }, { -11292, 10, -4 }, { 1753, 10, -4 }, { 713, 10, -4 }, { -464, 10, -4 }, { -4055, 10, -4 }, { 4311, 10, -4 }, { -1431, 10, -4 }, { 1182, 10, -4 }, { -1025, 10, -4 }, { 384, 10, -4 }, { -366, 10, -4 }, { 47, 10, -4 }, { 1149, 10, -4 }, { 575, 10, -4 }, { 8, 10, -2 }, { 9203, 10, -4 }, { 5669, 10, -4 }, { -5301, 10, -4 }, { -14696, 10, -4 }, { -1873, 10, -4 }, { 2475, 10, -4 }, { 1496, 10, -3 }, { -9191, 10, -4 }, { 8215, 10, -4 }, { -8444, 10, -4 }, { 8837, 10, -4 }, { -1403, 10, -4 }, { -9389, 10, -4 }, { 8222, 10, -4 }, { 10584, 10, -4 }, { -6878, 10, -4 }, { 17523, 10, -4 }, { 1091, 10, -3 }, { -10081, 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 "00F95BF400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 200432, 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 { 2544, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10299344 5 18259705588706339386", "10638233 991 17313395547342012724", "10968037 39 18186802491316281903", "11315181 36 18130791178722398321", "11524674 6 17132113558890544575", "11719270 70 17988925540177504942", "12091667 2 18187366528255092785", "12166972 35 18409731797915942720", "12236239 1 18186521016154896452", "12516196 113 17275103933844122816", "13288520 33 18413107277738894749", "13533116 47 17676764285157500570", "13914758 101 15195295183378405939", "14123256 10 8718825392348294288", "1420 363 16917071066213492758", "14251752 14 18261390027070837404", "14251764 18 18408604768442425742", "14251764 46 18411417310580504838", "14933364 13 18409450297553926452", "15183329 4 18408885126833134506", "15348495 7 17060047211825129362", "15419008 47 16774075150936752064", "15778101 99 18272092656972662193", "17834076 25 18409449180819958654", "17844677 252 18343024419290552272", "19489759 90 17418377982434002457", "20281389 69 18333730217051101052", "21267235 1 18337676412255387899", "220451 1 18040435490716139738", "22224240 67 15841545280845966686", "23035841 295 18408322181269632594", "23081809 10 18260830410349394532", "23198884 109 17676489453851520689", "23402539 116 18202559592738867485", "23522609 53 18117586009671742716", "23536379 177 18334012787576300952", "23559900 14 18199179762277087921", "29717793 49 18409172108759759158", "3004659 81 18334859420673536876", "335352 9 18411416224887689773", "34797466 226 17489314135174092652", "3545911 37 18343302561150607643", "397830 11 16342559829625798330", "4073 2 17968662756526872034", "4214541 1 18412262848218526297", "42788 4 18410855469024103472", "4340502 62 14620798206466742956", "4463277 17 18409167723097243008", "5104073 3 18270683189553553225", "542803 24 17748544853171605728", "559249 180 18411979161407641135", "59755656 215 18273218569263311934", "59755656 520 17603584145055037715", "6327066 14 17898843545026166437", "9965369 4 18410853239841170571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38288, 10, -2 }, { 2005, 10, -2 }, { 15, 10, -1 }, { 8, 10, -1 }, { 1272, 10, -2 }, { 11, 10, -2 }, { 5, 10, -2 }, { 129, 10, -2 }, { 9, 10, -1 }, { -13, 10, -1 }, { -2, 10, -2 }, { 77, 10, -2 }, { 0, 10, 0 }, { -99, 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 { 784547, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2226, 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, 41, 34, 26, 22, 17, 36, 10, 32, 39, 20, 42, 5, 28, 38, 15, 14, 4, 44, 31, 29, 6, 35, 11, 7, 16, 37, 25, 12, 30, 21, 23, 43, 24, 40, 27, 13, 33, 8, 9, 18, 2, 3, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.08", "10 -0.14", "11 0.05", "12 0.44", "13 0.06", "14 0.18", "15 0.57", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.11", "2 -0.08", "28 0.37", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 -0.49", "8 0.18", "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 { 58, 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 { "5", "1 3 acceptor", "1 5 donor", "5 1 4 10 11 12 rings", "5 2 16 17 18 19 rings", "6 6 7 8 9 10 11 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 3 } } }