2724053 -OEChem-04232423123D 55 57 0 0 0 0 0 0 0999 V2000 5.5310 -0.3445 -0.0562 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1515 -4.2871 -0.0281 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7138 5.2375 0.2421 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 0.2300 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 0.0792 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 -0.8823 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7822 1.5466 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0662 -0.0242 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0275 0.0476 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 -0.7838 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2153 -2.1925 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1281 -0.2001 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4318 -3.2239 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 2.1713 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 2.1002 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 -0.1654 1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4150 -0.0938 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0676 -1.8807 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 -3.3143 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0592 3.9889 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7558 3.4068 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 3.3355 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1778 -1.0205 -1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3425 0.1688 1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6353 -4.2210 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5382 -5.6392 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0928 5.9608 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5508 -0.0012 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 0.1320 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8168 0.1667 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 -2.3208 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8786 1.7268 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 1.6004 2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9773 -0.2582 2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9109 -0.1057 -2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1436 -1.7603 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 -4.2680 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 3.8813 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9481 3.7783 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1885 -1.3457 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2679 -0.3526 -2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6271 -1.9199 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3868 0.2878 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3284 -0.5173 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9974 1.1561 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9843 -3.6827 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9527 -3.7351 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0541 -5.2308 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9231 -5.7851 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9543 -5.7306 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3202 -6.4034 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9172 5.6303 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8077 5.3970 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2224 6.2272 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5827 6.8963 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 13 2 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 20 1 0 0 0 0 3 27 1 0 0 0 0 3 52 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 17 2 0 0 0 0 9 29 1 0 0 0 0 10 18 2 0 0 0 0 10 30 1 0 0 0 0 11 19 2 0 0 0 0 11 31 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 14 32 1 0 0 0 0 15 22 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M CHG 1 2 1 M END > 2724053 > 0.8 > 1 > 39 1 -0.84 10 -0.15 11 -0.15 12 0.1 13 0.37 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.14 2 -0.09 20 0.1 21 -0.15 22 -0.15 23 0.37 24 0.37 25 0.35 26 0.35 27 0.37 28 0.15 29 0.15 3 -0.87 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 -0.06 5 0.03 52 0.4 7 0.03 8 -0.15 9 -0.15 > 4 > 6 1 1 cation 1 3 cation 1 3 donor 6 5 8 9 12 16 17 rings 6 6 10 11 13 18 19 rings 6 7 14 15 20 21 22 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002990D500000001 > 132.788 > 30.446 > 10169797 241 16527224113197264906 10411042 1 18194682802627172923 10721379 63 17402068076314301447 11056379 131 18410581678060591558 11136131 41 17901107417907900915 11445158 3 14275182098116387782 11578080 2 17102517029262972639 11763715 3 18047496657595422620 12342043 65 17702965720315074742 12788726 201 18261383455739499506 13004483 165 18196370540459828142 13140716 1 18267585886746531267 13590594 115 18192722356995207779 13690498 29 18200889469432205230 138480 1 16321187088691721243 13955234 65 17186446737879070073 14068700 675 18189047767517866822 14347424 109 17328885686604758883 14955137 171 18119829138114944291 15042514 8 18339930401938359355 15219462 58 18053907815724364658 15230672 131 15885746016981343548 15439362 3 17256245943222612316 15664445 248 17619362338803336356 15927050 60 18052820243615333703 16087824 20 18410292507145934575 17980427 26 17403726757823418020 1813 80 18053957421805641030 19319366 153 17622150279231931533 20505436 4 17679313970843757184 20600515 1 18127989687413826119 21033648 29 18196365915118245528 21120745 212 18193012601894456812 21304303 172 18200039563775480987 21304303 282 18195507230283890765 21796203 349 17469919986747514034 23366157 5 17328582233741264563 23559900 14 18341609369674486898 23929065 36 18267845294703573344 255183 313 18269574766311814569 283562 15 18334289903304092474 3091708 16 9202529149099191803 3103668 31 18408882941522969277 350125 39 18050859814261364795 3627633 1 18338515360495562605 4058900 60 17621325641147703672 4409770 3 18335692828648564407 59755656 520 17913784820634276320 6058803 2 18113899347863362378 6086070 43 18120353601383689287 6442390 28 18124608478784450657 6673363 416 18050300451714217636 6695519 79 17910973348354940041 6700243 42 17912402894022471716 7364860 26 17333093529849536411 7399639 24 17986099945902279712 77188 2 18050286165370134461 9841814 1 17686042195446937163 9962374 69 17476920624648009879 9981440 41 18120939395455274953 > 540.7 9.69 8.31 1.18 19.71 4.18 0.05 -5.55 -0.38 -18.81 -0.95 0.77 0.75 0.63 > 1162.369 > 300.4 > 2 5 10 $$$$