PC-Compounds ::= { { id { id cid 54740974 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 19 }, aid2 { 13, 16, 34, 4, 11, 13, 5, 6, 7, 10, 8, 20, 21, 9, 22, 23, 9, 24, 25, 26, 27, 11, 14, 12, 16, 17, 15, 18, 28, 16, 19, 18, 29, 30, 31, 32, 33 }, order { double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { 3199, 10, -4 }, { 39934, 10, -4 }, { -944, 10, -4 }, { -14701, 10, -4 }, { -18546, 10, -4 }, { -24033, 10, -4 }, { -3284, 10, -3 }, { -38365, 10, -4 }, { -42112, 10, -4 }, { -6766, 10, -4 }, { 3848, 10, -4 }, { 17253, 10, -4 }, { 7719, 10, -4 }, { -3839, 10, -4 }, { 22478, 10, -4 }, { 26726, 10, -4 }, { 2001, 10, -3 }, { 9598, 10, -4 }, { 3138, 10, -3 }, { -20994, 10, -4 }, { -2386, 10, -3 }, { -34381, 10, -4 }, { -35442, 10, -4 }, { -39311, 10, -4 }, { -45424, 10, -4 }, { -52494, 10, -4 }, { -41501, 10, -4 }, { -11772, 10, -4 }, { 30271, 10, -4 }, { 11938, 10, -4 }, { 29677, 10, -4 }, { 42041, 10, -4 }, { 2916, 10, -3 }, { 45678, 10, -4 } }, y { { 29277, 10, -4 }, { -2353, 10, -4 }, { 6987, 10, -4 }, { 6443, 10, -4 }, { -6891, 10, -4 }, { 18093, 10, -4 }, { -11139, 10, -4 }, { 13514, 10, -4 }, { 462, 10, -4 }, { -14828, 10, -4 }, { -5912, 10, -4 }, { -9628, 10, -4 }, { 17942, 10, -4 }, { -28596, 10, -4 }, { 14459, 10, -4 }, { 157, 10, -3 }, { -23328, 10, -4 }, { -32662, 10, -4 }, { 26589, 10, -4 }, { 25671, 10, -4 }, { 22707, 10, -4 }, { -19577, 10, -4 }, { -14547, 10, -4 }, { 11971, 10, -4 }, { 21448, 10, -4 }, { -2216, 10, -4 }, { 2069, 10, -4 }, { -36011, 10, -4 }, { -26917, 10, -4 }, { -4328, 10, -3 }, { 32432, 10, -4 }, { 24282, 10, -4 }, { 32952, 10, -4 }, { 5444, 10, -4 } }, z { { -459, 10, -4 }, { -59, 10, -4 }, { 61, 10, -4 }, { 236, 10, -4 }, { 124, 10, -4 }, { 132, 10, -4 }, { 203, 10, -4 }, { 3395, 10, -4 }, { -3814, 10, -4 }, { 157, 10, -4 }, { 119, 10, -4 }, { 7, 10, -3 }, { -201, 10, -4 }, { 206, 10, -4 }, { -174, 10, -4 }, { -51, 10, -4 }, { 124, 10, -4 }, { 195, 10, -4 }, { -262, 10, -4 }, { 7428, 10, -4 }, { -9813, 10, -4 }, { -6615, 10, -4 }, { 10298, 10, -4 }, { 14223, 10, -4 }, { 689, 10, -4 }, { -1549, 10, -4 }, { -14655, 10, -4 }, { 246, 10, -4 }, { 99, 10, -4 }, { 232, 10, -4 }, { -937, 10, -3 }, { 154, 10, -4 }, { 8375, 10, -4 }, { -326, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034347EE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 420334, 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 { 30756, 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 { "10319926 262 17551494971301344144", "10411042 1 17401768523873664891", "10608611 8 18263924354550090541", "10693767 8 18058442119240011135", "10967382 1 18410575041819037419", "10980938 120 18337673014271521043", "1100329 8 18410569630556078458", "11471102 20 18337948979011003799", "11578080 2 16736072592874776758", "12553582 1 17834397813376711383", "13140716 1 18410572881492796384", "13380535 76 18408884053081105307", "13583140 156 16806985848842888113", "138480 1 18122343480398971650", "13897977 150 18409446951700329023", "14178342 30 18268981008172759473", "14790565 3 18338248123610517692", "15042514 8 17688029030222443842", "15196674 1 18338799021594867433", "15309172 13 18338807809282487193", "15442244 35 18052258393146633537", "15536298 74 18199748055201350102", "16945 1 18266462181568074171", "193761 8 17762056936059112614", "19591789 44 18410577313920125014", "20510252 161 18054233399397721249", "20645477 70 18335413518498803717", "20905425 154 18125441904044413686", "21267235 1 18411708677051839335", "21421861 104 17754738221444755619", "21501502 16 18339922598304139619", "21524375 3 18343020033733024590", "221490 88 18336836303461875051", "2334 1 18410575084700002193", "23402539 116 18271516555312298934", "23419403 2 17534594068109654790", "23463225 33 18336826385928227179", "23558518 356 17973160926820110514", "23559900 14 18267859497638135890", "238 59 17756663578306444285", "25 1 18407758127441219791", "2748010 2 18410014316563632550", "3071541 12 18339646641885683127", "3091708 16 9188187102173006339", "335352 9 18410011009470456974", "34934 24 18267578022962040551", "350125 39 18337678631983223145", "352729 6 17977668937209673087", "474 4 18410576167427464833", "5104073 3 18410012177986645489", "5939293 188 18267299820507848770", "6138700 20 18267308638899114702", "7364860 26 18340206271855894823", "7832392 63 18124877854837976505", "81228 2 17043724085426670475", "8272917 22 18340772542351565159", "84936 182 18201997737575215945", "9709674 26 18410578345076682135" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37429, 10, -2 }, { 595, 10, -2 }, { 357, 10, -2 }, { 62, 10, -2 }, { 28, 10, -1 }, { 83, 10, -2 }, { 0, 10, 0 }, { -218, 10, -2 }, { -1, 10, -1 }, { -179, 10, -2 }, { 3, 10, -2 }, { 8, 10, -2 }, { 1, 10, -2 }, { -12, 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 { 84573, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1976, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.57", "11 -0.15", "12 0.03", "13 0.56", "14 -0.15", "15 -0.12", "16 0.05", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.53", "28 0.15", "29 0.15", "3 0.29", "30 0.15", "34 0.45", "4 -0.33", "5 -0.18", "6 0.18", "7 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 { 8, 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 { "6", "1 1 acceptor", "1 2 donor", "5 3 4 5 10 11 rings", "6 10 11 12 14 17 18 rings", "6 3 11 12 13 15 16 rings", "6 4 5 6 7 8 9 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 } } }