4995951 -OEChem-04232402273D 53 57 0 1 0 0 0 0 0999 V2000 -1.3177 -1.4441 -0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2683 0.6022 -0.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9424 1.5596 -0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0126 1.8503 1.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 0.9304 -0.1366 N 0 0 2 0 0 0 0 0 0 0 0 0 4.0807 -2.4403 -0.1834 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 -0.1366 0.4687 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5289 0.7553 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 2.2571 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 0.0559 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 -0.6639 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7366 2.4623 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6732 1.3111 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 -1.6902 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3619 -1.0288 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7055 -2.3675 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 -0.9918 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5853 -0.3048 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 -3.0170 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0508 1.4817 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7545 -3.3800 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 -1.1990 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9322 0.4253 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4451 -0.8088 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7768 1.1012 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0847 -1.0074 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1138 -0.5194 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2423 2.9507 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5517 3.2565 -0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 -0.1436 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 1.0052 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1323 1.4266 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 3.0396 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 2.3735 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6227 2.5739 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1718 3.3913 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7175 -1.9609 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3512 -3.7862 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4375 2.4448 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 -4.4122 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 -3.2921 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0736 -1.6696 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -1.9628 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4374 -0.5322 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3806 -0.3873 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8962 -1.3482 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1418 -0.2008 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0747 -0.8256 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 3.5492 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3256 3.1833 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8125 4.3133 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3608 2.6491 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4887 3.0103 -1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 25 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 6 41 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 17 24 2 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 24 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 4995951 > 0.8 > 6 10 13 2 11 12 4 9 1 3 14 5 8 7 > 33 1 -0.36 10 -0.14 11 -0.14 12 0.14 13 -0.14 14 0.08 16 -0.15 17 -0.15 18 -0.09 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.33 23 0.08 24 -0.15 25 0.81 26 0.18 27 0.28 28 0.28 3 -0.43 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.27 42 0.15 5 -0.81 6 0.03 7 0.69 8 0.41 9 0.27 > 4.8 > 11 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 5 6 15 16 18 22 rings 6 1 5 7 8 11 14 rings 6 10 13 17 20 23 24 rings 6 11 14 15 16 19 21 rings 6 5 7 9 10 12 13 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 004C3B6F00000006 > 82.2187 > 55.994 > 10 15 18041278863136593753 10050765 1 18122624955813395801 10165383 225 18339080501621465084 10411042 1 17979355253805097838 10595046 47 18342175549327296305 10835480 77 18335695002150605301 11135609 187 18412262869636016505 11963148 33 18409158910194695203 12236239 1 17489585615761814619 12516196 113 18272929398068664297 12730499 353 18412265034124836546 12788726 201 17489601051637192632 13402501 40 18410011022350070905 13533116 47 18273213084315573257 1361 2 18336265725319462304 14528608 73 18412826875945053415 1454969 45 18412261779051192751 14790565 3 18413111658036207816 14840074 17 18060415824996150541 15196674 1 18410856551102661057 15890870 6 18337392755420038348 15927050 60 17766557232783305789 15961568 22 18040716987057502236 16067689 302 18341617057956688439 17492 89 17981041912720117127 17844677 252 18340493244702000225 18681886 176 18341326675054171770 19611394 137 17752218432957222875 21197605 99 18412546539530867223 21267235 1 18341898433136060951 21315764 268 18260543377590174500 21521721 280 18341900718480311737 221357 26 18342738468577584658 22149856 69 18271252642931531329 23522609 53 17774178837629984505 23559900 14 18267016154992172864 239999 70 18200878362013930526 24771750 20 17608946613936177829 255183 451 17699859419103604654 3004659 81 18260829258891990419 335352 9 18412267221281522798 3380486 145 18192168177375548163 34797466 226 18130796637467498183 350125 39 18410293593213341878 4073 2 18260552255741600507 4325135 7 18272367547321273007 45377200 153 16127812023772590487 46194498 28 18130512920549728710 484989 97 18411428323257103210 5104073 3 18264211318668949673 5283173 99 18042962069995620549 5486654 2 18342177820806164457 59755656 215 18337112276279478959 6327066 14 18265617774604191436 7288768 16 17896034520138429650 7808743 9 18193837266101883976 9709674 26 18195532484887282631 > 563.37 17.33 3.61 0.7 15.03 0.1 -0.02 6.91 1.51 -5.67 0.55 -0.1 0.11 0.13 > 1249.712 > 302.2 > 2 5 10 $$$$