60258533 -OEChem-03282422263D 45 46 0 0 0 0 0 0 0999 V2000 -3.9545 -0.5732 -1.0284 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4629 0.3451 -2.0307 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9850 -2.0008 -1.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0533 2.1076 0.2762 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7134 -0.2479 0.4856 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7094 -0.1161 -0.0854 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0643 1.2762 0.5903 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2257 -0.9861 1.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0477 1.1635 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2676 -0.1317 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 -1.0888 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8339 1.1729 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3541 -1.1475 2.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4330 1.4907 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3906 0.5632 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0432 -0.7413 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 1.5203 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 0.9256 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1152 -0.0598 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9186 -1.1830 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7314 1.1355 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2942 -1.0780 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3321 -2.5091 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8128 0.1628 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8885 -1.9852 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3798 -0.4618 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9940 1.3773 1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3184 1.8369 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6915 -2.1074 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 1.9342 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0352 -1.8010 3.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2329 -1.6021 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6678 -0.2011 3.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6903 2.5283 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1849 0.8419 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5072 1.3645 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 -1.5106 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1868 2.5410 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3653 -1.0290 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2139 2.0700 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 -1.9307 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -2.8352 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8276 -2.4570 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 -3.2854 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8794 0.2977 0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 4 18 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 39 1 0 0 0 0 7 21 2 0 0 0 0 7 24 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 12 17 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 60258533 > 0.8 > 1 18 33 26 11 20 8 12 21 28 19 17 9 23 29 25 22 16 7 30 15 24 4 5 31 13 14 6 3 27 2 10 32 > 30 1 1.45 10 -0.01 11 -0.15 12 -0.15 15 0.09 16 -0.15 17 -0.15 18 0.54 19 0.12 2 -0.65 20 -0.14 21 0.16 22 -0.15 23 0.14 24 0.16 29 0.15 3 -0.65 30 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 45 0.15 5 -0.85 6 -0.55 7 -0.62 8 0.36 9 0.36 > 7 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 6 10 11 12 15 16 17 rings 6 7 19 20 21 22 24 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 039778E500000001 > 56.9727 > 35.541 > 10291535 26 13830143776074177571 11089746 13 14764342730458421040 11315181 36 16271923839929657673 11545043 162 17458624549080822689 12107183 9 17411632294251873146 12236239 1 17060335241190608084 12596602 18 16845287280931467210 13533116 47 17917427584820496178 13673619 4 16660655102441350065 1420 363 17967532368052007496 14251751 18 17167868590293409914 14251764 18 17917710219132168565 15183329 4 18342450431180996134 15348495 7 18188214306964131985 17093844 174 18413100676195001257 17780758 139 18260834808738998721 17844677 252 18342457041109823524 17980427 23 15625950858706756097 19141452 34 18342173388362881662 19489759 90 14908179755198916791 21054139 6 14345791686447437536 21130935 74 18131344237799166502 21150785 3 10807927163410279465 21315763 178 18202277013960856142 21315763 191 17458356242579161215 21623969 137 18335426772451939890 220451 1 18130791178870026350 2303208 19 17894634746982973690 23035841 295 16588027905139483913 23081809 10 17703785951140052948 23402539 116 17917988386715315237 23522609 53 18268734820964772876 23559900 14 18339346578770810204 2838139 119 15052017853470143633 3004659 81 18334006169717500006 314194 84 18412821396030922870 34797466 226 15430331204538121806 3633792 109 17416969418678048917 4073 2 18336827589015345154 5104073 3 18059850731463963578 542803 24 17131832084166481900 6009941 240 18186525371869283833 7226269 152 17060343994128307553 7495541 125 15357980092303024292 > 465.21 17.99 1.94 1.44 9.89 0.27 -0.4 1.33 -4.92 0.34 0 -3.11 0.5 1.29 > 959.033 > 268.6 > 2 5 10 $$$$