146222 -OEChem-04192419223D 43 47 0 0 0 0 0 0 0999 V2000 -2.4381 1.0715 0.1149 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0732 0.5216 0.0482 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1538 0.1938 0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6568 2.6463 0.2131 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 2.5719 0.2675 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4006 1.6547 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 0.5165 1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1083 1.4266 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5180 0.6563 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1679 -0.4415 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 -0.8862 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0726 1.3055 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 -1.7630 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9553 -1.2994 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 0.8580 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8966 -0.3863 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3281 -1.4061 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 -3.1449 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3889 1.7053 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2381 -0.7672 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 -2.7808 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 -3.6493 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7191 1.3176 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 0.0792 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9035 1.9197 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 2.5788 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4044 1.3389 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 -0.0201 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2754 1.1388 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1471 -0.2011 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7927 -1.3544 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6680 -0.7591 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5571 0.9959 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 -2.1672 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5764 -0.7937 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0617 -0.7872 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 -3.8460 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0830 2.6773 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 -1.7281 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3268 -3.1689 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 -4.7189 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4209 1.9826 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1773 -0.2263 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 12 2 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 24 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 146222 > 0.6 > 1 2 > 33 1 -0.82 10 0.27 11 -0.02 12 0.13 13 -0.14 14 0.29 15 0.05 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.9 33 0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.34 6 0.37 7 0.37 8 0.27 9 0.27 > 2.4 > 8 1 3 cation 1 3 donor 4 1 2 4 8 cation 5 2 4 5 8 12 rings 6 1 3 6 7 9 10 rings 6 11 13 17 18 21 22 rings 6 15 16 19 20 23 24 rings 7 2 11 12 13 14 15 16 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00023B2E00000001 > 84.4138 > 40.66 > 10616163 171 18265332811623243977 10759866 29 18040997323946266074 10906281 52 18265062336532629553 10967382 1 18411696556564361794 1100329 8 18268993253003473601 12011746 2 18410011027035356663 12592029 89 18409451349536090691 12715332 25 18342461473283503132 12788726 201 18130798836776226760 12838862 33 18339059554221670880 12969540 114 18409156727595739805 13140716 1 18340761666908822536 13583140 156 17385722486936093729 13836976 161 18334575720102037372 13911987 19 18409448089803859757 14223421 5 18048036264037417517 14787075 74 18186525431529191107 14790565 3 18412270514508997977 14866123 147 18339642351393469026 15131766 46 15649328787127587764 15209289 33 17989490718859756089 15309172 13 18341335517679261857 16752209 62 18269259330559559158 16945 1 18341601578039342208 17138139 8 17771028822710360607 17492 54 18336528487671920759 18681886 176 18335977593749974736 19591789 44 18411138047501434611 20028762 73 17987800855762413215 20261772 1 18339650030572779499 20775438 99 15900333139115222959 21267235 1 18336837415852532304 229495 10 17169805843950907006 2334 1 18266733769783153698 23558518 356 17686336873184438920 23559900 14 17904190434841058571 3178227 256 18338530728495287505 335352 9 18410573994516911158 34934 24 18339076107526614160 350125 39 18266743674352557363 3759504 43 18040719203054345866 44154327 71 18410571756248333194 474229 33 18409169904518499938 58260988 647 16342604767831440542 6438718 38 17916306215434413710 7832392 63 18268427013558582690 81228 2 17833538372982008322 9709674 26 17974848372346887689 > 469 8.84 3.38 1.02 0.42 2.38 -0.06 -3.47 0.85 -0.31 0.53 -0.48 0.1 -0.55 > 1045.98 > 242.8 > 2 5 10 $$$$