PC-Compound ::= { id { id cid 1016100 }, 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 }, element { s, f, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25 }, aid2 { 3, 4, 7, 10, 26, 9, 20, 18, 16, 29, 11, 18, 32, 16, 12, 13, 14, 15, 14, 27, 15, 28, 30, 31, 17, 20, 33, 19, 21, 22, 23, 24, 34, 25, 35, 36, 37, 38, 26, 39, 26, 40 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -3993, 10, -3 }, { 80058, 10, -4 }, { -42393, 10, -4 }, { -43956, 10, -4 }, { -38035, 10, -4 }, { 21449, 10, -4 }, { -47091, 10, -4 }, { 18035, 10, -4 }, { -41323, 10, -4 }, { -22864, 10, -4 }, { 4179, 10, -4 }, { -16734, 10, -4 }, { -15364, 10, -4 }, { -3102, 10, -4 }, { -1731, 10, -4 }, { -43392, 10, -4 }, { -41727, 10, -4 }, { 25936, 10, -4 }, { 40037, 10, -4 }, { -38309, 10, -4 }, { 47624, 10, -4 }, { 45974, 10, -4 }, { -3506, 10, -3 }, { 61144, 10, -4 }, { 59494, 10, -4 }, { 6708, 10, -3 }, { -22237, 10, -4 }, { -19937, 10, -4 }, { -49081, 10, -4 }, { 835, 10, -4 }, { 4016, 10, -4 }, { 22387, 10, -4 }, { -42783, 10, -4 }, { 43164, 10, -4 }, { 4061, 10, -3 }, { -24942, 10, -4 }, { -35575, 10, -4 }, { -42076, 10, -4 }, { 67051, 10, -4 }, { 64146, 10, -4 } }, y { { 18821, 10, -4 }, { -3463, 10, -4 }, { 31287, 10, -4 }, { 17824, 10, -4 }, { -24684, 10, -4 }, { -6626, 10, -4 }, { 5989, 10, -4 }, { 6887, 10, -4 }, { -11228, 10, -4 }, { 15306, 10, -4 }, { 9738, 10, -4 }, { 7241, 10, -4 }, { 20566, 10, -4 }, { 4433, 10, -4 }, { 17759, 10, -4 }, { -7502, 10, -4 }, { -17512, 10, -4 }, { -929, 10, -4 }, { -1581, 10, -4 }, { -2831, 10, -3 }, { -12699, 10, -4 }, { 8903, 10, -4 }, { -42306, 10, -4 }, { -13334, 10, -4 }, { 8268, 10, -4 }, { -2849, 10, -4 }, { 3288, 10, -4 }, { 26811, 10, -4 }, { 7811, 10, -4 }, { -1812, 10, -4 }, { 21892, 10, -4 }, { 10864, 10, -4 }, { -17168, 10, -4 }, { -20984, 10, -4 }, { 17946, 10, -4 }, { -44722, 10, -4 }, { -44263, 10, -4 }, { -49047, 10, -4 }, { -21994, 10, -4 }, { 16464, 10, -4 } }, z { { 1837, 10, -4 }, { -7028, 10, -4 }, { -5314, 10, -4 }, { 15811, 10, -4 }, { 7533, 10, -4 }, { 16502, 10, -4 }, { -7157, 10, -4 }, { -2113, 10, -4 }, { 8634, 10, -4 }, { 674, 10, -4 }, { -1173, 10, -4 }, { 10261, 10, -4 }, { -9843, 10, -4 }, { 9331, 10, -4 }, { -10774, 10, -4 }, { -3822, 10, -4 }, { -13252, 10, -4 }, { 6458, 10, -4 }, { 2958, 10, -4 }, { -5547, 10, -4 }, { 6619, 10, -4 }, { -4073, 10, -4 }, { -855, 10, -3 }, { 3249, 10, -4 }, { -7443, 10, -4 }, { -3781, 10, -4 }, { 18743, 10, -4 }, { -17465, 10, -4 }, { -17081, 10, -4 }, { 17198, 10, -4 }, { -19013, 10, -4 }, { -10392, 10, -4 }, { -23994, 10, -4 }, { 12062, 10, -4 }, { -6787, 10, -4 }, { -5148, 10, -4 }, { -19305, 10, -4 }, { -3539, 10, -4 }, { 6086, 10, -4 }, { -1284, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000F812400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 556973, 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 { 45692, 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 { "10291535 26 11025793185199470383", "10816530 145 10954035719460989997", "11045977 3 17917702509333933377", "11135609 201 11170726393258843015", "11315181 36 17917990568680274217", "11315621 246 18408322194239054446", "11524674 6 17275100622366491287", "11545043 162 17775280577759704560", "12522641 33 18194958549362424253", "12821665 9 18189622803377552732", "13631057 29 18341327885591260259", "13690498 29 18336541711744265039", "13782708 43 18060140964301100566", "14251757 5 18264205988188163130", "14461889 52 18200300135578677754", "14856354 85 18131073727193344493", "14931854 50 17896301679884309943", "15183329 4 18260264149145395938", "15250474 111 18261379015154973306", "15352257 5 18130794413276351798", "15484559 13 14285499643941279173", "15799311 1 18340498780999260406", "15849732 13 17967535632718230909", "17844677 252 17346877862388058688", "17857418 61 18334853914182676066", "18927931 339 18408328791361548575", "20775530 9 18049710021937400659", "21236236 1 18410013234226722650", "21756936 100 8070038752854647291", "220451 1 18337397050233788488", "2303208 19 17418377995867504318", "23402539 116 17822294565418889400", "23516275 137 18049183084715110322", "23522609 53 18119559629054653292", "23559900 14 18270387421358775825", "249057 3 18409164390403601389", "397830 11 17916853742850897600", "4015057 19 17531537597615154260", "4325135 7 18260268529911577300", "445580 160 18273218603702223638", "484985 159 18339633525841967615", "531348 171 18262234413398874947", "54039377 194 18189062044010744795", "6431902 208 18262519315707350810", "7062679 117 18408322189785772476", "7495541 125 18202279226169856328", "999808 66 17968107447357330195" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49322, 10, -2 }, { 1691, 10, -2 }, { 333, 10, -2 }, { 12, 10, -1 }, { 2834, 10, -2 }, { 259, 10, -2 }, { -16, 10, -2 }, { 512, 10, -2 }, { 235, 10, -2 }, { -724, 10, -2 }, { 85, 10, -2 }, { -51, 10, -2 }, { -2, 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 { 1058446, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2748, 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 { 2, 34, 33, 5, 23, 40, 15, 28, 36, 32, 7, 14, 17, 16, 31, 35, 1, 10, 25, 24, 30, 3, 18, 11, 38, 6, 21, 22, 27, 12, 20, 29, 9, 39, 26, 4, 37, 8, 13, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "37", "1 1.45", "10 -0.01", "11 0.12", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.43", "17 -0.15", "18 0.54", "19 0.09", "2 -0.19", "20 -0.04", "21 -0.15", "22 -0.15", "23 0.18", "24 -0.15", "25 -0.15", "26 0.19", "27 0.15", "28 0.15", "29 0.42", "3 -0.65", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.65", "40 0.15", "5 -0.02", "6 -0.57", "7 -0.7", "8 -0.55", "9 -0.41" } }, { 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 { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 5 9 16 17 20 rings", "6 10 11 12 13 14 15 rings", "6 19 21 22 24 25 26 rings" } } }, count { heavy-atom 26, 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 } }