21352771 -OEChem-05062422213D 46 48 0 0 0 0 0 0 0999 V2000 5.6033 2.2454 0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 -3.1879 -0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3739 -0.4605 0.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6176 -1.6757 -0.0064 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0296 -0.6289 0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8637 4.1802 -1.1409 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 -2.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8071 -2.0089 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 -3.9099 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9047 -2.8696 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 1.5280 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -0.9177 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 -2.0257 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2563 0.0443 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 -4.7706 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7082 -4.2506 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0634 2.1542 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 -1.0666 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 0.2941 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1878 2.2940 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9804 3.5465 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7229 1.2077 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 -0.0040 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 1.3569 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1048 3.6862 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 4.3125 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1656 3.4557 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 -0.6884 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1965 -0.0577 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6475 -4.3960 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 -2.5550 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2629 -5.8463 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5619 -4.9222 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 1.5889 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4864 -2.0004 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 0.4451 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0535 1.8254 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 -0.1252 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1108 2.2673 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8988 4.2827 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9477 5.3983 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1225 3.6260 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8042 5.1897 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3137 3.8929 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9604 3.3129 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9901 4.1724 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 27 1 0 0 0 0 2 13 2 0 0 0 0 3 14 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 29 1 0 0 0 0 6 21 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 18 23 1 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 37 1 0 0 0 0 21 26 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 21352771 > 0.8 > 1 40 35 5 43 36 45 6 44 7 41 4 33 30 13 3 42 38 19 25 27 2 31 37 24 26 9 16 22 34 23 39 29 14 17 15 32 21 10 28 20 12 8 18 11 > 43 1 -0.36 10 -0.15 11 0.09 12 0.09 13 0.54 14 0.54 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.1 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.37 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.4 43 0.4 5 -0.55 6 -0.9 7 0.12 8 0.12 9 -0.15 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 6 11 17 20 21 25 26 rings 6 12 18 19 22 23 24 rings 6 7 8 9 10 15 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0145D14300000001 > 113.0791 > 50.749 > 10006869 2 18334851693986083267 10050765 1 18410855508712900928 10871710 139 18412258424850507199 10937287 8 18338796693843912299 11014199 57 18049727617758301872 11059048 146 18126012572170714464 11059845 2 18122312784958382648 11135609 187 18336530631109255341 12107183 9 18263349301822532634 12788726 201 18190169277541385195 12925494 130 17402048895028398345 12978246 48 18192710038396142840 13561361 72 18123457539503564096 1361 2 18337670811465663753 138480 1 16969421808261902955 14251764 75 18198914599860734057 14363568 33 16678110115076604554 14466204 15 17688301292489302826 14790565 3 18267871583976858681 151778 21 18050005484999524273 15320467 1 18410856594237723304 15322535 138 18338221705234667824 15400415 2 18266740190765776624 15419008 145 17977927297733688176 15721738 15 17181063567430780788 15961568 22 17835241530058992572 16067690 210 17899117589160185976 1768 85 17980211785983702481 19611394 137 16601252041120472562 19930381 70 17689153414190564049 21033650 10 18044963357467902046 21133410 127 17464549602738040188 21796203 349 17250648797892850931 21860390 5 17190652378381827903 325973 47 16464171991641694364 469060 322 17977962489439794394 50150288 127 16414103844185352392 5776283 40 18050026414823778326 6371009 1 18121192321784244979 653340 110 18267580394095672568 6700243 42 17551554288640254654 7808743 9 18410572911826391360 9777508 108 18411695500435073160 > 523.1 10.87 7.67 0.76 12.04 1.07 0.03 -9.87 -0.84 -6.62 0.22 0.08 -0.39 0.63 > 1137.328 > 283.3 > 2 5 10 $$$$