6897897 -OEChem-03292411373D 34 35 0 0 0 0 0 0 0999 V2000 2.1174 -1.3061 1.9648 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 0.6699 -0.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5752 -1.7728 -0.6481 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -0.3540 0.6751 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4314 -0.6377 0.3904 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 1.2392 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5881 0.6125 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 0.6247 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 -0.6136 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 1.7930 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3267 0.5214 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6222 -0.6592 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 1.7474 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 -0.5246 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8903 1.2364 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5493 -1.0669 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1714 0.6940 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5008 -0.4576 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7540 0.4740 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 -2.2201 -2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 1.1256 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 2.3205 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 2.7560 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1203 -1.6254 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1975 2.6758 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 2.1323 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8219 -1.9640 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9121 1.1679 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4982 -0.8799 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2631 1.4386 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 -1.4792 -2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4935 -2.4172 -2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 -3.1504 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1620 -1.2434 0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 19 2 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 6897897 > 0.8 > 1 49 57 11 48 50 35 24 43 36 58 3 23 34 64 52 5 53 66 30 28 63 59 27 7 38 22 32 2 47 51 68 67 54 21 16 33 18 8 12 20 42 46 26 29 41 56 55 39 45 65 19 6 15 40 4 25 14 9 44 10 17 31 62 61 37 60 13 > 29 1 -0.18 10 -0.15 11 0.09 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.3 2 -0.36 20 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.06 34 0.4 4 -0.34 5 -0.51 6 0.42 7 0.08 8 -0.14 9 0.08 > 5 > 6 1 2 acceptor 1 3 acceptor 1 4 anion 1 5 acceptor 6 7 9 10 11 12 13 rings 6 8 14 15 16 17 18 rings > 20 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 006940E900000001 > 69.8068 > 30.45 > 12107183 9 17394719584386083240 12236239 1 18259706687674836620 12346177 29 17346301744059126406 12553582 1 18336249207159786204 12592029 89 18342461404622431978 12633257 1 17775283897637652640 12839892 36 18272929427970593783 128620 24 14779264198769982592 13533116 47 18113052722955219298 13551218 46 18340485573663751246 13862211 1 18341891926956530679 14341114 328 18186801374382361131 14787075 74 17967531289862450291 15042514 8 18271243953901727639 15295992 7 16415186936042008195 15375462 189 18260818272977596608 16752209 62 18198882782536665972 17834072 33 18040997349362602976 192875 21 11312056573798910674 19422 9 18261108548342328960 20028762 73 17560514127380358191 20261772 1 18342453755153471134 20567600 75 17095795552112222455 20645477 70 17822287942906185042 21267235 1 18335144163745728970 21618674 57 16343984693726593282 22224240 67 17847061095548024935 22956985 138 18052547564573974719 23402539 116 17846492647772876941 23559900 14 17274823610166846308 351380 180 13758354474945542666 4325135 7 15357701907455988798 4340502 62 17312825999843804266 465052 167 18335146414182095531 474 4 12607397823877977740 474229 33 18343303669653038455 5104073 3 18129094687777633570 59755656 215 17846224319358509823 > 390.87 12.51 1.82 1.25 5.91 0.21 -0.04 0.49 2.5 0.05 -0.41 -0.56 0.8 -0.93 > 820.321 > 222.3 > 2 5 10 $$$$