PC-Compounds ::= { { id { id cid 54686435 }, 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, 42, 43, 44, 45, 46, 47 }, element { o, o, o, o, n, n, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 15, 38, 13, 19, 26, 27, 7, 8, 13, 19, 20, 37, 11, 12, 9, 28, 29, 10, 30, 31, 11, 32, 33, 16, 15, 17, 14, 15, 19, 18, 34, 18, 35, 36, 21, 39, 40, 22, 23, 24, 41, 25, 42, 26, 43, 26, 44, 45, 46, 47 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, 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, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -1285, 10, -4 }, { 19725, 10, -4 }, { -8081, 10, -4 }, { -65742, 10, -4 }, { 33135, 10, -4 }, { -11981, 10, -4 }, { 34225, 10, -4 }, { 45436, 10, -4 }, { 56918, 10, -4 }, { 59584, 10, -4 }, { 46872, 10, -4 }, { 22561, 10, -4 }, { 20869, 10, -4 }, { 8475, 10, -4 }, { 9402, 10, -4 }, { 47753, 10, -4 }, { 23735, 10, -4 }, { 36228, 10, -4 }, { -4682, 10, -4 }, { -25184, 10, -4 }, { -3596, 10, -3 }, { -39311, 10, -4 }, { -42619, 10, -4 }, { -49321, 10, -4 }, { -5263, 10, -3 }, { -55981, 10, -4 }, { -72142, 10, -4 }, { 4804, 10, -3 }, { 43469, 10, -4 }, { 54359, 10, -4 }, { 65933, 10, -4 }, { 6707, 10, -3 }, { 63638, 10, -4 }, { 57444, 10, -4 }, { 14949, 10, -4 }, { 36948, 10, -4 }, { -8066, 10, -4 }, { -9535, 10, -4 }, { -26384, 10, -4 }, { -25828, 10, -4 }, { -34185, 10, -4 }, { -40088, 10, -4 }, { -51885, 10, -4 }, { -5739, 10, -3 }, { -79624, 10, -4 }, { -77513, 10, -4 }, { -6509, 10, -3 } }, y { { -13994, 10, -4 }, { 2881, 10, -3 }, { 21747, 10, -4 }, { -16402, 10, -4 }, { 9946, 10, -4 }, { 12231, 10, -4 }, { -422, 10, -3 }, { 17904, 10, -4 }, { 10755, 10, -4 }, { -251, 10, -3 }, { -10491, 10, -4 }, { -11934, 10, -4 }, { 16535, 10, -4 }, { 8106, 10, -4 }, { -5302, 10, -4 }, { -24402, 10, -4 }, { -25896, 10, -4 }, { -32069, 10, -4 }, { 14808, 10, -4 }, { 17657, 10, -4 }, { 861, 10, -3 }, { -3008, 10, -4 }, { 11822, 10, -4 }, { -11411, 10, -4 }, { 3419, 10, -4 }, { -8197, 10, -4 }, { -12513, 10, -4 }, { 20351, 10, -4 }, { 27396, 10, -4 }, { 9021, 10, -4 }, { 16974, 10, -4 }, { -8082, 10, -4 }, { -809, 10, -4 }, { -29326, 10, -4 }, { -3224, 10, -3 }, { -42862, 10, -4 }, { 6298, 10, -4 }, { -8877, 10, -4 }, { 19053, 10, -4 }, { 27584, 10, -4 }, { -5616, 10, -4 }, { 20833, 10, -4 }, { -20449, 10, -4 }, { 651, 10, -3 }, { -20168, 10, -4 }, { -3035, 10, -4 }, { -12312, 10, -4 } }, z { { -1365, 10, -4 }, { 1217, 10, -4 }, { 9773, 10, -4 }, { 6301, 10, -4 }, { 1378, 10, -4 }, { -11155, 10, -4 }, { 411, 10, -4 }, { 178, 10, -3 }, { 8699, 10, -4 }, { 1774, 10, -4 }, { 574, 10, -4 }, { -701, 10, -4 }, { 977, 10, -4 }, { 206, 10, -4 }, { -603, 10, -4 }, { -757, 10, -4 }, { -1871, 10, -4 }, { -1945, 10, -4 }, { 266, 10, -4 }, { -13438, 10, -4 }, { -82, 10, -2 }, { -15155, 10, -4 }, { 3629, 10, -4 }, { -10285, 10, -4 }, { 85, 10, -2 }, { 1543, 10, -4 }, { 18447, 10, -4 }, { -8595, 10, -4 }, { 6895, 10, -4 }, { 19231, 10, -4 }, { 851, 10, -3 }, { 7527, 10, -4 }, { -8273, 10, -4 }, { -824, 10, -4 }, { -2787, 10, -4 }, { -2915, 10, -4 }, { -18418, 10, -4 }, { -1024, 10, -4 }, { -24242, 10, -4 }, { -883, 10, -3 }, { -24377, 10, -4 }, { 9153, 10, -4 }, { -15744, 10, -4 }, { 17743, 10, -4 }, { 20751, 10, -4 }, { 1731, 10, -3 }, { 26825, 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 "034272E300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 788469, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45745, 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 { "11135609 12 17968666029038776179", "11578080 2 17058070363122717194", "11963148 33 18261384589827649794", "12107183 9 17911810076697999489", "12166972 35 18114465583261362188", "12236239 1 17632576041432438505", "12422481 6 16844727500188761062", "12596602 18 16917064512014472987", "12633257 1 17060340756250363047", "12730499 353 18411417324293594810", "12788726 201 17131839728765456641", "13073987 5 18342176639716402161", "13103583 49 17346880066122577175", "13402501 40 18260831522830775195", "13782708 43 17749667394261542610", "14341114 176 18342741810452485655", "14556957 393 13551467043439584063", "146900 427 17846208986541521216", "14790565 3 17978230792421804852", "14849402 71 17986668375707366336", "15064981 113 13623514745888306347", "15064986 96 17846228705211176567", "15196674 1 18339918229789610893", "15510800 12 17387424643729362835", "15537594 2 18130782386850484143", "15799311 1 18337969964147384983", "16110190 28 18272933830317262487", "17492 89 18125437515036704150", "17844677 252 18341050701001860029", "18608769 82 18408886261269204430", "19377110 9 18060700580557689936", "20028762 73 18201994409107833102", "21033650 10 16155682203531271372", "21197605 99 18339363075487330850", "21267235 1 18342741776588827358", "21521721 280 18200310069369093384", "21623969 137 18408605872259745771", "221490 88 18337386028846495084", "22149856 69 18410867546477772457", "22393880 68 17824251605726527109", "23424784 1240 18337958891595660383", "23559900 14 18336814339136403381", "314194 84 18272640247246989015", "3178227 256 18340207496254059280", "33382 64 18411983563448419929", "3737641 26 18342176605219351342", "4073 2 18260267426141957297", "4093350 32 16845859001540052556", "4340502 62 18272079527188787072", "46194498 28 17822008739740743420", "484989 97 18335708183400039514", "5104073 3 18341607053911882392", "5758199 1 18129660928240888944", "6086070 43 16773212034757697105", "6431902 208 18410571786719266687" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52221, 10, -2 }, { 1663, 10, -2 }, { 294, 10, -2 }, { 111, 10, -2 }, { 1606, 10, -2 }, { 7, 10, -1 }, { 1, 10, -2 }, { 661, 10, -2 }, { 476, 10, -2 }, { -272, 10, -2 }, { 2, 10, -2 }, { 194, 10, -2 }, { -1, 10, -2 }, { 134, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 114783, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2798, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 21, 15, 23, 2, 11, 5, 6, 24, 20, 14, 3, 22, 25, 9, 17, 18, 10, 16, 12, 8, 13, 4, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "35", "1 -0.53", "10 0.14", "11 -0.14", "12 0.03", "13 0.62", "14 0.03", "15 0.05", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.62", "2 -0.57", "20 0.44", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.28", "3 -0.57", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.45", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.48", "6 -0.73", "7 0.12", "8 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 56, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 21 22 23 24 25 26 rings", "6 5 7 12 13 14 15 rings", "6 5 7 8 9 10 11 rings", "6 7 11 12 16 17 18 rings" } } }, count { heavy-atom 27, 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 7 } } }