46907715 -OEChem-04192419283D 39 41 0 0 0 0 0 0 0999 V2000 6.6752 -2.3608 0.0839 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.1013 -2.3479 1.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 0.5371 -0.3587 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9859 -1.0280 1.0901 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 0.4347 -0.1568 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 2.5382 -0.0224 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4078 -0.7917 -0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 -1.3677 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3018 0.7186 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8616 -0.9188 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0463 1.1280 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 -1.4694 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 1.2010 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 1.1072 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4973 3.1463 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7029 2.4757 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8190 0.2897 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6384 0.2699 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 -0.4808 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7878 -0.5201 1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 -1.2708 -1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1178 -1.2905 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2170 -0.9961 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1474 -2.4633 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0201 -1.0302 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2619 1.1893 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1808 1.1422 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 -1.2588 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 -1.4022 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1151 0.8068 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0182 2.2237 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3452 -1.4147 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5749 -0.3456 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 4.2238 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6358 3.0077 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 0.8586 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 -0.4759 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4150 -0.5252 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5419 -1.8647 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 12 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 13 1 0 0 0 0 5 14 2 0 0 0 0 6 13 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 M END > 46907715 > 0.8 > 1 17 21 8 6 24 16 32 12 3 10 28 26 22 33 4 25 7 9 11 18 19 23 29 27 15 20 31 13 5 34 30 14 2 > 27 1 -0.11 10 0.37 11 0.37 12 0.57 13 0.72 14 0.31 15 0.16 16 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.11 3 -0.84 32 0.37 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.8 5 -0.62 6 -0.62 7 0.06 > 4.2 > 8 1 1 hydrophobe 1 2 acceptor 1 4 donor 1 5 acceptor 4 3 5 6 13 cation 6 17 18 19 20 21 22 rings 6 3 7 8 9 10 11 rings 6 5 6 13 14 15 16 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CBC14300000001 > 68.0179 > 40.596 > 10622 236 17413565570680458351 11128504 68 14273451500662192927 11265709 11 18412825781124148676 11796584 16 17822561755107410026 11809386 21 18117833301393348434 12107183 9 18271255962904061339 12166972 35 17676493834992638486 12236239 1 17894915075646268190 12363563 72 18410017641169045380 12403259 118 12679166254404331962 12553582 1 18337940234252036062 12633257 1 16056873663187427298 12760667 363 18412259510770650007 13009979 54 18272099283147591569 13402501 40 18201157659669101430 13544653 18 18060696208307570264 13685833 64 18408042922295800995 13740256 8 18408605868191579696 13862211 1 18341608213579575159 13955234 65 18125158487985974960 14123255 352 9871750191247869715 14123256 34 18335989700930401106 14251764 30 18334859424082826674 14252887 29 18273209824725402952 14341114 328 15123502644852310106 14347424 109 18271533086847227905 14420673 8 18408608037414211219 14528608 73 10737280264571365419 14848178 96 8502381035352712998 14866123 147 18196374710941768041 15042514 8 18340208462289521120 15188451 53 16844997027131242415 15352361 1 18412823573389346974 15475509 84 17561090193541701720 15885798 251 18412544318631439220 17138139 8 17603583058533748874 17492 89 18196929096646102495 17780758 139 17917148303791222633 1813 80 18186240632269178300 19141452 34 17989480827439102455 193927 3 18408889554933932067 1979834 28 17561094604441179870 20028762 73 18130222787157112103 20281389 69 10303804389848699934 20403669 9 18413109454770661134 20645477 70 18267289014691833917 20693207 138 17604704607538025149 20832881 197 18408323293787592121 21267235 1 18410578370334321798 21403212 168 18270691849341875329 21682296 61 18413389839247918535 221490 88 18264490752977277993 22950370 63 18409735062343684612 23559900 14 18337382829117497513 2916195 48 8430300347665959558 3004659 81 18040152907822353054 314173 41 18336265725413855694 314173 85 18272932713071533052 314194 84 18342452694591824886 335352 9 18340201900212483101 3421961 26 18341049722050159224 351380 3 18335137579308046386 465052 167 18411706508098616846 5104073 3 18272371966463014368 5486654 36 18335993008107791529 559249 180 18338513037266298093 56633871 153 18201720682447199143 5924683 9 16773220912275276215 6327066 14 9655567505298483618 636775 8 18339653227263499878 7064713 232 16486970738794508566 7808743 9 9583217454257956926 7970288 3 18408603647762787266 8863177 126 17970358220336507291 9709674 26 18193272116671441895 > 432.9 14.25 2.83 1.08 4.21 1.43 0.05 -12.96 2.35 0.15 0.23 -0.06 -0.42 0.81 > 918.778 > 246.1 > 2 5 10 $$$$