68356174 -OEChem-04242400463D 56 59 0 1 0 0 0 0 0999 V2000 7.2256 1.6134 -1.2447 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 2.2954 -1.4304 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -0.7829 2.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1808 -2.7109 0.6952 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7494 -2.6603 0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3366 -2.2311 1.4946 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3540 1.6028 -1.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8932 -2.4111 0.7245 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8714 -1.0415 -1.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2848 1.6433 1.6433 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2189 -2.0339 -2.4412 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 0.8283 0.3786 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9426 0.3993 -0.8390 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4952 0.9536 -0.9560 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4900 -0.6660 0.7210 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6137 1.5951 0.3450 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0472 1.4596 -0.5235 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0438 -0.7824 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -1.4943 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6859 -1.2808 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 0.7661 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5761 0.9311 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 -1.1989 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6157 -0.5643 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 -0.5286 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 2.2907 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 1.4248 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3996 2.2205 2.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5243 2.4126 1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7350 -1.1442 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6889 -1.2244 -1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8029 0.8012 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8882 -0.4824 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6416 1.2850 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 0.0109 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 0.3768 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4283 2.6147 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 2.1493 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7169 1.6625 1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 2.9071 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6486 2.9772 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 2.2819 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9736 -1.6948 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 2.4277 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5741 1.5636 2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9920 3.1898 2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 2.3830 3.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3711 3.4066 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2994 1.8853 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9607 2.5556 2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 -2.9554 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 -2.5445 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8574 -0.9708 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2293 -2.1527 -2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8600 -2.5453 -3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8343 -2.6547 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 14 1 0 0 0 0 2 42 1 0 0 0 0 3 15 1 0 0 0 0 3 43 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 23 1 0 0 0 0 6 52 1 0 0 0 0 7 22 2 0 0 0 0 8 30 1 0 0 0 0 8 56 1 0 0 0 0 9 31 2 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 31 1 0 0 0 0 25 30 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 32 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 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 32 33 1 0 0 0 0 33 53 1 0 0 0 0 M END > 68356174 > 0.8 > 1 2 5 6 9 4 7 3 11 10 8 12 > 40 1 -0.18 10 -0.81 11 -0.8 13 0.14 14 0.28 15 0.48 16 0.33 17 0.14 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 25 0.03 27 -0.15 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 0.18 33 -0.15 4 -0.57 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.15 54 0.37 55 0.37 56 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 > 2.6 > 16 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 25 rings 6 21 25 27 30 32 33 rings > 33 > 4 > 2 > 0 > 0 > 0 > 1 > 420 > 0413084E00000001 > 112.0719 > 81.311 > 11007060 377 18189341324348785904 11135609 187 18260259763434829221 11135926 11 17894919529807052278 11315181 36 18335708303532159732 12011746 2 18261108616877085748 12107698 1 17846216708439460616 12236239 1 18411698764472723815 12633257 1 18340211769683104720 12788726 201 18130787867613927227 13140716 1 18261125049010549144 13224815 77 18335146375247769432 13583140 156 15213019383700885757 13631057 29 18266461086356948335 13782708 43 15697996340846803348 14068700 675 18060128899326067669 14294032 229 17559975233718057937 14790565 3 18047759200114231660 14931854 50 18409725179412745654 15064981 113 17416118378702248884 15183329 4 18260266356964022110 15196674 1 18259985968439970318 15420108 30 17838903633813534169 17349148 13 18342174474936632407 17980427 23 18339374023121397245 18608769 82 17896608473350040819 200 152 18341608239391329959 20511986 3 18337939134761351596 20775438 99 16544914121775543271 21033648 144 18040154015528484502 21236236 1 18412548712403835252 21424621 283 14635693204704624615 22393880 68 18411407415150188477 23522609 53 18267611068763124420 23557571 272 16773796978879191545 23559900 14 18192987342906945660 24771293 8 18338520846277472116 25147074 1 18411417271952381091 34797466 226 16917066711554621592 350125 39 18335991947145205379 3633792 109 18261666056308754541 4015057 19 18040716995710486444 460360 51 18262819396819699054 463206 1 17912916473053232775 484989 97 17827075414398299675 497634 4 18412824685707054621 5104073 3 18260552230018724160 57527585 103 17824572801020422483 > 624.08 13.34 2.87 1.74 12.99 0.18 -0.28 -1.12 4.68 -1.41 -0.73 -1.88 -0.29 -3.11 > 1368.446 > 336.4 > 2 5 10 $$$$