PC-Compounds ::= { { id { id cid 60567196 }, 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 }, element { s, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 10, 11, 19, 12, 23, 7, 9, 12, 20, 23, 38, 8, 25, 26, 10, 27, 28, 11, 13, 29, 30, 15, 14, 16, 31, 17, 19, 18, 32, 18, 33, 20, 34, 35, 21, 22, 22, 36, 37, 24, 39, 40, 41 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -22275, 10, -4 }, { 8055, 10, -4 }, { -6932, 10, -4 }, { 17033, 10, -4 }, { -16584, 10, -4 }, { 32758, 10, -4 }, { -29891, 10, -4 }, { -33286, 10, -4 }, { -15972, 10, -4 }, { -3679, 10, -3 }, { -19274, 10, -4 }, { -6006, 10, -4 }, { -12263, 10, -4 }, { 7496, 10, -4 }, { -18692, 10, -4 }, { -1184, 10, -3 }, { 13755, 10, -4 }, { -15079, 10, -4 }, { 13978, 10, -4 }, { 26496, 10, -4 }, { 26719, 10, -4 }, { 32977, 10, -4 }, { 27871, 10, -4 }, { 37746, 10, -4 }, { -30311, 10, -4 }, { -3742, 10, -3 }, { -25192, 10, -4 }, { -42101, 10, -4 }, { -41054, 10, -4 }, { -44399, 10, -4 }, { -10024, 10, -4 }, { -20919, 10, -4 }, { -9047, 10, -4 }, { 8329, 10, -4 }, { -14711, 10, -4 }, { 3176, 10, -3 }, { 42906, 10, -4 }, { 42032, 10, -4 }, { 47169, 10, -4 }, { 39546, 10, -4 }, { 3375, 10, -3 } }, y { { 22714, 10, -4 }, { -36942, 10, -4 }, { -2489, 10, -3 }, { 25324, 10, -4 }, { -8517, 10, -4 }, { 12244, 10, -4 }, { -9937, 10, -4 }, { 1078, 10, -4 }, { -816, 10, -4 }, { 14296, 10, -4 }, { 12862, 10, -4 }, { -1652, 10, -3 }, { -7261, 10, -4 }, { -14507, 10, -4 }, { 19785, 10, -4 }, { -264, 10, -4 }, { -2101, 10, -4 }, { 13248, 10, -4 }, { -24979, 10, -4 }, { -166, 10, -4 }, { -23046, 10, -4 }, { -10639, 10, -4 }, { 23833, 10, -4 }, { 35202, 10, -4 }, { -1954, 10, -3 }, { -10535, 10, -4 }, { 2377, 10, -4 }, { -2171, 10, -4 }, { 21021, 10, -4 }, { 12959, 10, -4 }, { -179, 10, -2 }, { 30428, 10, -4 }, { -538, 10, -3 }, { 5578, 10, -4 }, { 18744, 10, -4 }, { -31201, 10, -4 }, { -9274, 10, -4 }, { 12851, 10, -4 }, { 32292, 10, -4 }, { 37764, 10, -4 }, { 4397, 10, -3 } }, z { { -7884, 10, -4 }, { 3259, 10, -4 }, { -19161, 10, -4 }, { -1332, 10, -3 }, { -5505, 10, -4 }, { -1594, 10, -4 }, { -11523, 10, -4 }, { -21489, 10, -4 }, { 6503, 10, -4 }, { -14788, 10, -4 }, { 6765, 10, -4 }, { -10179, 10, -4 }, { 18442, 10, -4 }, { -4512, 10, -4 }, { 18973, 10, -4 }, { 30486, 10, -4 }, { -5722, 10, -4 }, { 30755, 10, -4 }, { 2037, 10, -4 }, { -384, 10, -4 }, { 7376, 10, -4 }, { 6166, 10, -4 }, { -7769, 10, -4 }, { -6933, 10, -4 }, { -16797, 10, -4 }, { -3558, 10, -4 }, { -28779, 10, -4 }, { -2716, 10, -3 }, { -22309, 10, -4 }, { -7021, 10, -4 }, { 18569, 10, -4 }, { 19456, 10, -4 }, { 39649, 10, -4 }, { -11055, 10, -4 }, { 40115, 10, -4 }, { 12477, 10, -4 }, { 10377, 10, -4 }, { 2558, 10, -4 }, { -1166, 10, -3 }, { 3545, 10, -4 }, { -12104, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039C2E9C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 895752, 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 { 30453, 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 { "11578080 2 16662651724672248213", "11582403 64 16881278715486429157", "11640471 11 17773324434725497224", "11725454 13 17096067092465275415", "12403259 327 17392801014078663785", "12507560 18 16662886904365104842", "12539773 59 17047700984366252405", "12633257 1 14779812940861228852", "12788726 201 17489595558579651529", "128993 33 17912683234600619288", "13009979 54 17772460197106440834", "13134695 92 17900821544267272830", "13583140 156 17970356914660777995", "13965767 371 17049923690319348946", "13994607 96 16809552199345755620", "14142880 1 17981067489044156017", "14468879 13 17823689961517614269", "15295992 7 17532097094245726689", "15664445 248 15266760183778145737", "16945 1 18190744137248849831", "18981168 100 17823725077301575900", "192875 21 18267570321827358864", "19930381 70 18261944258557360845", "20510252 161 17256534548582771950", "20600515 1 16055734607780419963", "20715895 44 18053363424140266421", "20905425 154 16336901828614424535", "22149856 69 15979220406275825793", "23419403 2 13921890676453415027", "23557571 272 14979664464707595881", "238 59 18334009484519778736", "394222 165 18043509781077820282", "469060 322 17539983087797369721", "5845 1 8588896120500260861", "5895379 119 16460457931958346853", "6992083 37 17839462189630042634", "9981440 41 17970898080297786040" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46878, 10, -2 }, { 584, 10, -2 }, { 376, 10, -2 }, { 25, 10, -1 }, { 16, 10, -1 }, { 78, 10, -2 }, { 198, 10, -2 }, { 302, 10, -2 }, { -198, 10, -2 }, { 347, 10, -2 }, { -106, 10, -2 }, { -26, 10, -1 }, { 44, 10, -2 }, { -147, 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 { 995561, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2626, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 15, 33, 41, 10, 38, 35, 60, 57, 53, 59, 45, 47, 2, 52, 28, 24, 58, 46, 32, 44, 27, 54, 51, 56, 61, 64, 50, 22, 7, 21, 25, 37, 4, 42, 62, 34, 9, 55, 29, 65, 40, 3, 8, 49, 63, 23, 11, 5, 6, 16, 48, 14, 12, 36, 26, 17, 18, 43, 30, 20, 39, 13, 31, 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 { "31", "1 -0.33", "10 0.23", "11 0.1", "12 0.54", "13 -0.15", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.19", "20 0.12", "21 -0.15", "22 -0.15", "23 0.57", "24 0.06", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "4 -0.57", "5 -0.48", "6 -0.55", "7 0.3", "9 0.12" } }, { 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 { 5, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 14 17 19 20 21 22 rings", "6 9 11 13 15 16 18 rings", "7 1 5 7 8 9 10 11 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 3 } } }