57345498 -OEChem-03282405533D 41 43 0 0 0 0 0 0 0999 V2000 -4.2849 1.8995 0.2034 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6100 1.3042 0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9685 2.7591 1.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2234 -2.4102 -0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 2.5616 -0.0856 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5762 -3.7033 -0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6435 -3.5105 -0.0884 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5696 -4.3715 -0.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 -1.3991 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0877 0.6302 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8611 -1.0591 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -2.3025 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 1.3456 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 -1.6007 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 -0.1827 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 -0.5861 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8271 0.8320 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 -0.1370 -1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7725 -0.7787 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 1.0652 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 0.4235 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0157 2.8348 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 3.5231 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9378 2.8626 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6993 -2.5338 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0453 0.0023 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3650 -0.7611 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5737 1.7657 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 -0.3418 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9416 -1.4866 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1715 1.7481 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1765 0.5948 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7365 3.6550 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 3.2330 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1691 2.1829 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0599 3.0971 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 3.8746 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 4.4124 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4451 2.8965 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7504 2.1280 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4074 3.8419 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 19 21 2 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 57345498 > 0.8 > 1 3 5 4 2 > 31 1 1.2 10 -0.01 11 0.05 12 0.13 13 0.1 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.11 23 0.37 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 4 0.59 5 -0.84 6 -0.42 7 -0.34 9 -0.02 > 4 > 7 1 2 acceptor 1 3 acceptor 1 5 cation 3 4 7 12 cation 5 4 6 7 8 12 rings 6 11 13 18 19 20 21 rings 6 9 10 14 15 16 17 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036B05DA00000001 > 80.8505 > 35.539 > 10411042 1 17402051098124743427 10498660 4 18272939357391598120 10670039 82 18191036792579723372 10937287 8 18411422838230100424 11135609 201 18129670814938970441 11370993 70 18410569604321959948 11477941 20 16830389156057751908 11640471 11 17970345026127849390 12107183 9 18335687374562533288 12173636 292 18267581488715967974 12403260 363 18339063973875030130 12769317 202 18341884152364676553 12788726 201 18052808445071295479 13134695 92 17688029713022121103 13140716 1 18335702715162555146 13583140 156 17534065169089076715 13590594 115 17473834922050613963 138480 1 17906172849937072686 13955234 65 18193284000988635163 13965767 371 18114174220747514564 14251764 75 18341346542982539721 14468879 13 18260556627701575961 14739800 52 17910373315880588760 14767858 380 18125984200170528759 14790565 3 18339931527541564033 14848178 96 18413105030975717953 15081414 286 17980484455813193310 15163728 17 18339940297653629972 17134986 127 18410863135562118294 17980427 23 18054198004609827034 20510252 161 17981052121767468618 20567600 299 17761768468939610613 20715895 44 18192417581452222285 21133410 127 18041002786845182748 21860390 5 17840021836753497063 21864079 5 18410577318051354092 22149856 69 18272378526059204123 22950370 63 9150900515465288048 23558518 356 18335696195640180842 23559900 14 18122622752342432715 245318 6 17823713038298015541 283562 15 18268427022349419035 394222 165 18260821601150340994 469060 322 17615709747827077258 474 4 18337953394195121163 5048184 11 18411422842498804392 57124632 79 18338790113753678424 6034566 193 18192169284913224545 6328613 192 18263086660498882604 633830 44 18272652324694980101 6443956 14 17905045854966641422 7064713 232 18264763427956844124 7364860 26 18125439709206037379 7808743 9 18193841680927636400 7970288 3 8538965626694169160 84936 182 18271805687761757929 9981440 41 18337388352371379970 > 461.11 9.57 5.02 1.08 2.93 2.7 -0.04 -12.45 0.78 -1.5 -0.54 -0.23 -0.7 -0.45 > 985.398 > 258 > 2 5 10 $$$$