763998 -OEChem-04232418043D 47 48 0 0 0 0 0 0 0999 V2000 -4.3792 1.2712 0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4376 -0.6903 -0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 -1.4659 0.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2668 1.0650 0.2596 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2002 -0.5663 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9326 0.2778 1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 -2.0416 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9056 -0.0322 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7935 -2.2589 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 -1.7345 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0726 -0.0329 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7211 -0.9933 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2115 -0.9816 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 -0.3332 -1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3930 -0.2957 0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 0.3525 -1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0722 0.3713 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2107 1.9083 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4580 3.3407 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3026 1.1864 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4803 1.6533 1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7896 -0.4862 2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4738 0.0662 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1497 1.3520 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7687 -2.6128 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5074 -2.4620 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2879 0.3091 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 0.5815 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5381 -3.3258 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 -2.0215 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 -1.4789 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 -2.8052 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 -1.5086 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0059 -0.3392 -2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7651 -0.3132 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 0.8714 -2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7093 1.8911 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1644 1.3736 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0914 3.8589 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9428 3.3745 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5115 3.8831 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0578 1.9789 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4469 0.2452 -1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2675 1.4391 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2617 2.4207 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7981 0.8925 2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 2.1444 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 11 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 17 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > 763998 > 0.8 > 1 88 45 80 11 14 30 75 43 13 54 57 9 31 28 10 7 6 61 71 62 76 16 53 67 17 38 46 20 41 36 49 23 58 63 83 86 3 74 15 27 72 55 8 64 35 50 12 56 79 47 37 65 85 34 18 73 48 69 39 84 44 77 32 24 22 33 52 59 66 51 5 82 68 21 26 60 2 4 40 19 70 78 87 42 81 29 25 > 22 1 -0.43 10 0.41 11 0.66 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.1 18 0.28 2 -0.57 20 0.37 21 0.37 3 -0.81 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.84 5 0.06 8 0.27 9 0.27 > 7.2 > 5 1 2 acceptor 1 3 cation 1 4 cation 6 12 13 14 15 16 17 rings 6 3 5 6 7 8 9 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000BA85E00000001 > 55.114 > 25.372 > 10014705 185 18342177778025082219 10366900 7 16845574214363140522 10498660 4 18130792247826227128 10763959 59 18413112775466481932 11089746 13 18409724097587349812 12107183 9 17898278420969454098 12236239 1 18040718117118527946 12403259 118 18114748238609981492 12403259 415 18340219492081808071 12596602 18 17604430838091567448 12633257 1 15791736329616764242 12670546 177 15339125653898438190 12916754 54 9943515315641507467 12969540 114 17489866042265195887 13073987 5 18186522081866124387 13103583 49 16370728153482005682 14123255 352 18272934955366162946 14123256 34 8862655845631091552 14251740 57 9150874088562923890 14251751 18 9295289439229523280 14251764 30 8934990495361642493 14251764 38 18336827614495355901 14341114 328 17385722530313067096 14420673 8 10737273616004520609 14576447 43 12607407672232615542 15061688 2 18337391535501223787 15238133 3 17604159163892544764 17780758 139 12179840602613795247 17980427 23 17894916247534141165 193927 3 8286202751454342754 19489759 90 18261955244898931243 200 152 14189585138825627662 20567600 247 11743843538854069652 20621476 21 7853583443370980928 20645477 70 16558488421669283358 20715895 44 18263361395896471541 21033648 29 18261126136017004839 21054139 6 12391517469060718084 21315763 191 9511464454694516063 21401589 2 18261403191994945737 21623969 137 12251900391491203280 21859007 373 18264204708698560532 22950370 63 9655283869995284343 23379529 103 9943221771590592829 23402539 116 18130787923374727150 23559900 14 18127130766737747623 270888 7 18263925445746532093 2838139 119 18342730849690970208 341906 21 18409450301584941866 4028521 119 18060704983157909967 465052 167 8934417658636053521 5104073 3 17821731589922336611 56633871 153 11170499928059806697 8217 86 10231744613349921228 9981440 41 18334861610664428979 > 410.47 14.29 2.51 1.35 4.25 1.13 0.03 12.4 -0.14 -3.8 -0.09 0.99 0.06 1.17 > 841.224 > 237.1 > 2 5 10 $$$$