2137206 -OEChem-03282421073D 55 60 0 0 0 0 0 0 0999 V2000 0.6439 4.1581 -2.1276 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4239 -0.3862 0.6009 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8594 -2.8864 -0.7132 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 0.4255 1.0307 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 -3.0609 -0.8948 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 -2.9822 -0.8760 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -0.3678 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5211 -1.5876 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9479 -1.1113 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 -1.9817 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 0.0070 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 1.6687 1.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1023 -0.0111 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 -1.8524 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 -2.4141 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1471 -0.8285 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8757 -2.0348 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.4158 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0593 2.8157 0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3887 -1.0913 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1255 -2.5829 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8281 -0.0512 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -2.3571 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1465 0.3646 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1604 -0.5805 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1312 2.9532 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 3.7240 0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 -1.9415 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4488 1.8269 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 4.0175 -1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 4.7884 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5793 -0.1595 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 4.9351 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3934 0.6644 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 1.9025 2.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7893 1.5889 2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3804 0.9126 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 -3.3483 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3448 -0.7154 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3793 -0.8626 0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1270 -2.9509 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8929 -3.1281 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 0.7015 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 -3.4225 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 2.2852 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 3.6209 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6334 -2.6910 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 2.1101 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1288 2.0950 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5437 2.4324 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0252 5.5031 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9316 0.4279 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6807 0.4320 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2486 -1.0215 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3761 5.7636 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 11 34 1 0 0 0 0 12 19 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 28 2 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 28 1 0 0 0 0 25 32 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 33 2 0 0 0 0 31 33 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 2137206 > 0.8 > 1 36 37 8 26 22 35 4 38 6 14 7 2 13 3 5 30 27 32 31 24 29 34 25 33 10 9 28 12 17 18 21 20 15 11 19 16 23 > 43 1 -0.19 10 0.35 11 -0.05 12 0.51 13 -0.15 14 0.35 15 -0.15 16 0.08 17 0.08 18 0.09 19 -0.14 2 -0.36 20 0.28 21 0.28 22 -0.15 23 -0.15 24 -0.14 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.36 30 0.19 31 -0.15 32 0.14 33 -0.15 34 0.15 37 0.15 38 0.15 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.45 51 0.15 55 0.15 6 -0.45 7 0.1 8 0.09 9 0.03 > 3.8 > 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 5 5 6 9 10 14 rings 6 18 22 23 24 25 28 rings 6 19 26 27 30 31 33 rings 6 2 3 16 17 20 21 rings 6 4 7 8 9 10 11 rings 6 7 8 13 15 16 17 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00209C7600000001 > 131.8902 > 57.203 > 10050765 1 18124033430293661474 10670039 82 18339943541102576878 10688039 33 18410012134789019338 10930396 42 18122034715801118888 10940486 97 17915454115714559935 11045515 52 18408601474497973709 11049842 53 17187271908296825481 11445158 3 18124593343594331999 11488393 25 17758133866177216011 11582403 64 16959583434103951425 12058002 1 17605866670690549474 12166972 35 18040998487755881174 12522641 126 17759520367562233263 12741549 16 17894908551559291135 12788726 201 18334569101457376803 13004483 165 18410848880517904142 13560911 43 18260821636227224312 13947920 24 17971178245567999797 14028597 1 17749374946065248146 140371 6 18335434481527527579 14068700 675 18341617056885822656 14068700 686 18270402681309000134 14114207 22 17973444600878411604 14294032 229 18269005193271298784 14394314 77 18268999850300522321 14955137 171 18266460004388816611 15276724 80 18341612572923504716 15419008 145 18336815409168231898 15439362 3 17977099386287689409 15961568 22 18411987979101931894 16087824 20 18268430145492230881 17899979 19 18190183562787143172 18336668 15 18333733550419944157 18681886 176 18269547407333890811 19611394 137 18045230589542613275 20642791 105 18269263561740389722 20642791 178 18267880556596063139 21049683 271 18269556199078347321 21315764 268 18272083891081093656 21641784 216 18338251396032037380 23227448 37 18122627145967408300 23559900 14 18197488744365739643 24771293 8 18201443635153755448 24771750 20 17613445853759545373 25019877 29 17418099853221524566 255183 313 18053684490178415369 283562 15 18337671919081637491 3178227 256 18267036110397674507 350125 39 18343864403614468138 376196 1 16454891052519885041 4046055 25 18410571803508817647 469060 322 18337684030783624841 5080951 261 16270203065905258414 5969126 39 18411694366083438213 653340 110 18339358561782313540 6608658 132 18262820548208402260 6677587 24 15584241709625114421 9962374 69 18127123307535069487 > 645.17 14.17 6.11 1.08 12.83 9.14 -0.07 -10.39 1.16 -5.3 -2.33 -0.31 0.87 -0.51 > 1453.794 > 342.8 > 2 5 10 $$$$