PC-Compounds ::= { { id { id cid 786593 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 8, 10, 14, 17, 14, 16, 21, 15, 10, 15, 30, 8, 9, 12, 11, 10, 14, 13, 22, 23, 24, 25, 26, 27, 28, 29, 16, 18, 19, 31, 32, 20, 33, 34, 35, 36, 21, 37, 38 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 14517, 10, -4 }, { 386, 10, -4 }, { 18858, 10, -4 }, { -32986, 10, -4 }, { -12594, 10, -4 }, { -669, 10, -3 }, { 29598, 10, -4 }, { 3013, 10, -3 }, { 16196, 10, -4 }, { 6997, 10, -4 }, { 41997, 10, -4 }, { 41594, 10, -4 }, { 46896, 10, -4 }, { 12314, 10, -4 }, { -15685, 10, -4 }, { -30154, 10, -4 }, { -454, 10, -3 }, { -40761, 10, -4 }, { -17689, 10, -4 }, { -5182, 10, -3 }, { -46564, 10, -4 }, { 50196, 10, -4 }, { 39818, 10, -4 }, { 40409, 10, -4 }, { 43263, 10, -4 }, { 50671, 10, -4 }, { 39177, 10, -4 }, { 55724, 10, -4 }, { 49611, 10, -4 }, { -10886, 10, -4 }, { -6028, 10, -4 }, { 2755, 10, -4 }, { -40988, 10, -4 }, { -2172, 10, -3 }, { -16392, 10, -4 }, { -25031, 10, -4 }, { -6231, 10, -3 }, { -50907, 10, -4 } }, y { { 19249, 10, -4 }, { -22575, 10, -4 }, { -29152, 10, -4 }, { -1707, 10, -4 }, { 26533, 10, -4 }, { 3749, 10, -4 }, { -1509, 10, -4 }, { 12235, 10, -4 }, { -6346, 10, -4 }, { 3885, 10, -4 }, { 21074, 10, -4 }, { -1023, 10, -3 }, { 23828, 10, -4 }, { -20212, 10, -4 }, { 14683, 10, -4 }, { 11282, 10, -4 }, { -36016, 10, -4 }, { 19352, 10, -4 }, { -36468, 10, -4 }, { 10519, 10, -4 }, { -2174, 10, -4 }, { 16681, 10, -4 }, { 30668, 10, -4 }, { -19, 10, -1 }, { -13675, 10, -4 }, { -5129, 10, -4 }, { 28819, 10, -4 }, { 30296, 10, -4 }, { 14534, 10, -4 }, { -5509, 10, -4 }, { -39311, 10, -4 }, { -42564, 10, -4 }, { 30142, 10, -4 }, { -46631, 10, -4 }, { -32946, 10, -4 }, { -29856, 10, -4 }, { 13082, 10, -4 }, { -12062, 10, -4 } }, z { { -943, 10, -4 }, { 3255, 10, -4 }, { -8804, 10, -4 }, { -1151, 10, -4 }, { -267, 10, -4 }, { -1596, 10, -4 }, { -2245, 10, -4 }, { -149, 10, -3 }, { -2379, 10, -4 }, { -1719, 10, -4 }, { -1131, 10, -4 }, { -2856, 10, -4 }, { 13108, 10, -4 }, { -3119, 10, -4 }, { -9, 10, -2 }, { -672, 10, -4 }, { 3223, 10, -4 }, { -57, 10, -4 }, { 1071, 10, -3 }, { -147, 10, -4 }, { -819, 10, -4 }, { -6937, 10, -4 }, { -5999, 10, -4 }, { 3595, 10, -4 }, { -13114, 10, -4 }, { 498, 10, -4 }, { 1906, 10, -3 }, { 12872, 10, -4 }, { 18222, 10, -4 }, { -2047, 10, -4 }, { -7117, 10, -4 }, { 8114, 10, -4 }, { 408, 10, -4 }, { 10929, 10, -4 }, { 20996, 10, -4 }, { 5992, 10, -4 }, { 233, 10, -4 }, { -1124, 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 "000C00A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 358689, 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 { 35522, 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 17976513307771232674", "10090160 65 18408597076383313341", "10411042 1 17691125933439679694", "10688039 33 17536883535161526931", "108634 29 18338808912836472399", "10967382 1 18410295795829996805", "1100329 8 18336541630172093730", "11370993 70 18408884031874943323", "11578080 2 16771813601642282290", "12553582 1 17112977362173150943", "12596602 18 17703805704243001193", "13052359 8 18190737733547414131", "13140716 1 18410004469005684082", "13402501 40 18264214767638964363", "138480 1 17616532861540812339", "14787075 74 18130499842363911425", "15196674 1 18411700989197432197", "19591789 44 18265052444742645606", "20028762 73 18271797991249818975", "20645477 70 18198338456099400157", "21197605 99 18340494477769616463", "21267235 1 18340778031061443053", "21421861 104 17756430357319082185", "21673915 165 18411980299716211215", "221490 88 18266469715046264943", "22182313 1 18127150768985377774", "23558518 356 17611463425573030272", "23559900 14 18051405172049723645", "25147074 1 17461717591924391100", "2748010 2 18269289013785007910", "2871803 45 18265896856882587517", "33824 294 18409167679878395309", "350125 39 18338235964731734388", "4340502 62 18412544335874585953", "474229 33 18338794623463992837", "5104073 3 18411139100122305577", "5486654 2 18410578430580363421", "58051976 378 18340485547793253061", "59755656 215 18412549804132767164", "633830 44 18272366430239503109", "7097593 13 17474958627603824929", "7364860 26 18269274551875670276", "9709674 26 18337961073844754487" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40756, 10, -2 }, { 937, 10, -2 }, { 419, 10, -2 }, { 8, 10, -1 }, { 373, 10, -2 }, { 413, 10, -2 }, { 15, 10, -2 }, { -642, 10, -2 }, { 76, 10, -2 }, { 2, 10, -2 }, { 79, 10, -2 }, { -42, 10, -2 }, { 12, 10, -2 }, { 133, 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 { 849019, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2345, 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, 18, 42, 28, 26, 33, 14, 45, 35, 20, 47, 6, 10, 25, 13, 41, 32, 30, 36, 16, 39, 23, 27, 17, 15, 44, 24, 40, 38, 3, 46, 12, 34, 43, 5, 8, 11, 49, 29, 22, 48, 21, 2, 31, 9, 4, 37, 19, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 0.1", "11 0.18", "12 0.18", "14 0.81", "15 0.71", "16 0.05", "17 0.28", "18 -0.15", "2 -0.43", "20 -0.15", "21 -0.01", "3 -0.57", "30 0.37", "33 0.15", "37 0.15", "38 0.15", "4 -0.28", "5 -0.57", "6 -0.49", "7 -0.18", "8 -0.14", "9 -0.09" } }, { 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 { 7, 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 13 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 1 7 8 9 10 rings", "5 4 16 18 20 21 rings" } } }, count { heavy-atom 21, 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 } } }