68097259 -OEChem-04262401023D 49 52 0 1 0 0 0 0 0999 V2000 4.8204 0.0536 -0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2049 0.5840 -0.4845 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 1.6831 -0.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -1.1512 -0.0386 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 -2.0950 -0.3357 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7033 -2.7763 1.5185 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 -0.5685 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2647 -1.8836 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5267 -1.8605 -0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3605 -0.6069 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5590 0.6603 -0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 -0.1867 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 1.2063 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -1.0883 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1571 2.1005 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4837 -1.8284 1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 2.8426 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 2.2237 1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -2.0030 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1937 -1.3357 -1.5257 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5532 -2.6638 2.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 3.7081 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 3.0891 1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6019 0.0883 -1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2742 -2.0230 -2.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9921 3.8313 0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 -2.6761 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -2.1300 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2463 -1.8805 -2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1227 -2.7597 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6684 -0.6057 0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2753 -0.6176 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4764 0.8149 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0421 1.5358 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3853 -1.7669 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0701 2.7568 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 1.6589 2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 -1.3012 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 -2.6949 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4867 -3.2831 3.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 4.2848 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9205 3.1857 2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 0.6887 -2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8466 0.5855 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2105 -2.1381 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4887 -1.4565 -3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9507 -3.0270 -2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 4.5047 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0517 0.9742 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 49 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 4 19 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 39 1 0 0 0 0 6 19 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 21 2 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 18 37 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 38 1 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 68097259 > 0.8 > 1 21 61 66 13 8 37 54 78 46 39 49 29 7 2 16 35 68 15 32 6 26 14 12 4 53 69 10 33 36 31 17 52 57 73 20 44 50 19 28 74 76 18 48 70 30 41 75 63 43 34 60 58 55 9 38 45 3 42 59 11 64 62 47 23 40 77 24 67 27 65 71 5 56 72 51 22 25 > 32 1 -0.68 11 0.26 12 -0.05 13 0.23 14 0.36 15 0.05 16 -0.15 17 -0.15 18 -0.15 19 0.72 2 0.31 20 0.37 21 0.16 22 -0.15 23 -0.15 24 0.28 26 -0.15 3 -0.71 35 0.15 36 0.15 37 0.15 39 0.4 4 -0.62 40 0.15 41 0.15 42 0.15 48 0.15 49 0.4 5 -0.87 6 -0.62 7 -0.33 8 0.18 > 5.8 > 10 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 acceptor 1 5 donor 4 4 5 6 19 cation 5 2 3 7 12 13 rings 6 15 17 18 22 23 26 rings 6 2 7 8 9 10 11 rings 6 4 6 14 16 19 21 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 040F14EB00000001 > 59.8229 > 50.851 > 10006869 2 17470479251365268297 107951 10 17464246502653071752 11524674 6 17626654257344088008 11578080 2 17244105316506902493 12156800 1 14711939886373025236 12166972 35 17749384811689541646 12553582 1 18267860589182386099 12788726 201 17905048045357582539 13009979 54 17539675916005687882 13149001 5 18263094360298915258 133893 2 18339933709237036753 13402501 40 18338233890383921000 14787075 74 18409172138344560340 14790565 3 17548137723545107209 14931854 50 18334304132440677582 14955137 171 18055383274228715665 15475509 8 17771915935378254717 15664445 248 18271525303828618303 17492 54 18189065329676342804 17909252 39 17984147229803984199 19319366 153 17679302962747872403 20028762 73 16900180661010364911 20567600 347 17835787965451548215 20600515 1 17842534294016620729 20642791 105 16818524862657523833 20642791 239 18261684649148403269 20642791 35 18411413995472771049 20691752 17 17822842199798404157 20775438 99 17910379916523045279 20905425 154 18266445534459529136 2132832 1 17536012386612316730 23366157 5 18114443635793499217 23419403 2 17902827328264767795 23557571 272 17914882146318767026 23559900 14 18266457805044392341 238 59 18125449858540084652 238918 7 17618503619736486851 2748010 2 17685510035907987954 3298306 158 17980202207953443940 350125 39 18338234848536486349 352729 6 17325488203904986229 5265222 85 17546728613684709404 57527585 103 17683291002869653074 59755656 215 18265599065367700533 6138700 20 18336253631239910648 70251023 43 18343025523366191847 7364860 26 18268977826071432737 > 504.29 8.05 4.63 1.81 5.6 3.27 -0.36 -3.7 5.55 -4.09 -1.15 -1.38 -1.01 1.26 > 1097.199 > 273.7 > 2 5 10 $$$$