68517175 -OEChem-04262402183D 50 52 0 0 0 0 0 0 0999 V2000 -3.7674 0.4087 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7897 1.1242 0.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7629 -0.6981 0.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1351 4.0653 0.1636 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5193 -0.1271 0.0577 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -1.8374 -0.0718 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8968 -2.4610 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5933 -1.1043 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 0.6719 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5402 2.6707 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 -2.7881 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 0.7925 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3255 1.7565 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 -0.5588 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 -3.4635 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6043 -4.1361 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 1.1947 -0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 0.5018 1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 -4.8025 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6745 4.5589 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2381 4.8937 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 -5.1389 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7206 1.3066 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7553 0.6136 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4331 1.0160 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4185 1.5408 -0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7535 1.1420 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 1.2358 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 2.4725 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1600 2.3913 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 -1.3185 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7618 1.9120 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 1.9666 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 -3.2463 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6524 -4.4259 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7872 1.4218 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 0.1873 2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 -5.5803 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4515 4.4867 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 5.6100 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 4.0186 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9231 5.9390 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1114 4.8532 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5457 4.5710 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9286 -6.1818 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1832 1.6235 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3051 0.3856 2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4964 1.5731 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1136 2.5538 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2576 0.8173 -1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 8 2 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 22 1 0 0 0 0 16 35 1 0 0 0 0 17 23 1 0 0 0 0 17 36 1 0 0 0 0 18 24 2 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 68517175 > 1 > 1 36 14 52 42 37 21 51 46 44 5 45 23 4 33 2 55 29 11 49 50 43 3 26 53 13 9 57 30 31 40 16 10 25 24 56 34 15 19 17 54 27 20 7 8 35 6 39 12 18 38 47 41 48 28 58 22 32 > 34 1 -0.36 10 0.27 11 0.31 12 -0.14 13 0.28 14 0.7 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.27 21 0.27 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.28 3 -0.87 31 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.81 45 0.15 46 0.15 47 0.15 5 -0.62 6 -0.62 8 0.41 9 0.51 > 8 > 8 1 2 acceptor 1 3 donor 1 4 cation 3 3 5 8 cation 3 5 6 14 cation 6 12 17 18 23 24 25 rings 6 5 6 7 8 11 14 rings 6 7 11 15 16 19 22 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04157D3700000001 > 93.4968 > 40.769 > 10411042 1 17762338415616536631 105312 117 18411983546326657556 10675989 125 17909274585356227736 10937287 8 18339922589714068643 10940486 97 18262242234846311308 11049842 53 18118148925275150838 11056379 131 18267024036531779254 11059845 2 18122312784815996762 11545043 162 17915465106952062266 11763715 3 17541398154962218398 11796584 16 18342181081809844878 12107183 9 18190448390834280410 12293681 160 17774440473424767825 12788726 201 18190169286036445707 13009979 54 17827362394725953398 13757389 114 18337399326281839988 138480 1 17258215169011429121 14294032 229 18342178865300667785 14508225 48 17837761597804270279 14790565 3 18338516313809386648 14849402 71 17475803052861056601 15042514 8 18049725423378998379 15230672 131 18337393739384403998 15297060 5 18270685259844581216 15326921 28 18338781326456917184 15419008 42 18059868225466907046 15420108 30 18335975364028659227 15439362 3 18123190104130481828 15927050 60 18341611460860077287 15961568 22 17331389286858723696 16087824 20 18339078303115284775 16988056 13 16967157922431716613 16990350 14 17835808491090732744 16992828 155 17821720620228600028 17844677 252 18123193661175968192 17980427 26 17980750555075640215 18785283 64 17831577570699413011 20642791 178 18194670484613521890 21033650 10 18117579494680075278 21065201 7 18199746028615018794 21133410 127 17754461153158531228 21796203 349 17539725760140245355 22122407 14 15864065490168134965 23559900 14 17765426935030106938 4107672 100 18337966679267621684 508706 21 18270972361539452238 5219985 13 18338797797677316637 5385378 56 18052262795731523841 57124632 79 18051407375594839065 581034 39 18334861575877182357 6327066 14 18262513685474841405 6700243 42 17622488160076665812 77188 2 17546727518330119407 9849439 229 18266459815526754565 9896288 288 18335146413976958955 9981440 41 18337392639397321449 > 503.41 13.78 7.69 0.94 23.25 3.26 -0.05 -19.22 0.69 -15.93 0.81 0.94 -0.55 -0.71 > 1071.362 > 280.1 > 2 5 10 $$$$