1017506 -OEChem-04252406523D 50 53 0 0 0 0 0 0 0999 V2000 7.8956 -3.8884 -0.1508 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 0.8365 0.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3325 3.1351 0.0948 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1532 -0.3986 -0.0343 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9666 -0.8661 0.1267 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 0.8050 0.0679 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7047 -1.1979 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0896 0.5294 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0181 -1.8602 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3913 -0.1880 -1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7866 -0.0984 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2363 -1.5019 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3369 1.2370 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8185 -1.1225 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 1.5361 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4563 -0.8235 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 0.5059 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9476 2.0710 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4203 2.0466 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3226 1.0798 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 3.0613 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1605 -0.0851 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 2.4329 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5523 0.0483 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 -1.3620 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3664 -1.0836 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4049 -2.4940 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7926 -2.3548 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8716 -0.5479 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -1.9863 1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6578 0.9411 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3071 1.3661 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4446 -2.3648 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8139 -2.6316 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1995 -0.9059 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0967 0.5577 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1194 -2.2627 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9559 -0.7545 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6832 -1.9768 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0415 2.0650 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 -2.1662 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 2.5891 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 -1.6362 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9489 -0.0019 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 4.1214 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5319 2.9215 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0300 1.0246 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 -1.5122 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4460 -0.9581 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9422 -3.4775 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 18 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 14 16 2 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 M END > 1017506 > 0.8 > 1 15 6 7 21 3 13 16 5 19 11 28 33 12 23 8 10 25 18 14 30 32 35 9 4 2 22 34 29 24 20 17 27 26 31 > 39 1 -0.11 10 0.27 11 0.1 12 0.27 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.12 18 0.71 19 0.05 2 -0.28 20 0.09 21 -0.15 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.11 3 -0.57 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 6 -0.55 7 0.37 8 0.37 9 0.27 > 6.2 > 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 5 2 19 20 21 23 rings 6 11 13 14 15 16 17 rings 6 22 24 25 26 27 28 rings 6 4 5 7 8 9 10 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000F86A200000001 > 80.3535 > 50.749 > 10066227 49 18411135836121181247 10258705 36 18114474460859420299 10280341 67 11242840135599553174 10411042 1 18339361856428424408 10622 236 17629176476218498470 10917259 128 16486144873388448761 10981352 41 17632297831549024886 11273773 46 18334577915020690723 11463208 1 18117008869289119035 117089 54 18197506113129523870 11761917 87 18261971690761439539 11828532 37 18187939403694202562 12592606 108 18412263917370146254 13073987 5 18344148102730857488 13248334 5 18267304429747411552 13533116 47 18342737459492872528 13617811 41 15936124166390309566 13685833 64 18410293614408778960 13989917 61 18411422843053237938 14040221 304 18115045086741014190 14202775 3 18263365945322360347 14216079 64 18410855460175803502 14251764 18 18060142058816134456 14400156 413 18268981145660620945 14919807 6 17749658586000615301 14931854 50 17822292328141965634 15152005 77 17987512607490531862 15183329 4 18334011683701446057 15198563 99 17168133508793824557 15351339 4 17822851949775620050 15483637 11 18049443944323682650 15510794 2 17968658332515248315 17134984 74 17821727222362914402 19301676 85 18335424526110983810 19301679 30 17774168890300531900 19315958 150 18338235002216169296 1979834 28 17275109393195994902 19841028 212 18409728452700499794 20165401 70 18342736333932191094 2026 5 18339640044922230239 20771845 140 16487258768028378614 20982279 24 17968676972995781563 21130935 74 18268995457112708131 21267235 1 18410858763011045808 21315759 40 17775287188141757739 21315763 28 18412544323648943549 21344244 181 18113903787963170994 21639891 77 17489024847283249913 21682296 61 18409454674141172171 21792934 111 18272926137930667273 23522609 53 18053135974967016721 23523787 8 15358275797218725938 23523788 1 17273419362594732702 23559900 14 18337386144710826985 23569917 315 18336271245344708435 23569943 247 18338237055342490683 2835820 83 18339644417927080582 28498 318 18408601466219230149 3004659 81 18186799184629632216 3014965 18 18411135857411167517 3103668 31 17968931964692981285 33532 11 18411981386300933759 3383291 50 18409728465074121115 34797466 226 16805603728135323412 406291 66 18341894048328054958 4073 2 17970349428073728378 439807 62 18334579036101730102 4461854 278 17775566434284468822 46194498 28 17676205801912337388 465052 167 18343304756443418180 5104073 3 18060423503881393392 54039377 194 18340491067776294614 5718773 13 18338516344560083362 57676310 108 17273432587047463862 59755656 215 17821723945007104275 6138700 20 18408886200596278339 6438161 24 18334570235961537282 9962374 69 18341885342323532710 > 555.49 27.7 3.61 0.73 22.64 0.11 0 26.2 -1.79 -7.79 0.11 0.7 0.12 0.9 > 1191.983 > 314.1 > 2 5 10 $$$$