2802444 -OEChem-05052400253D 45 48 0 1 0 0 0 0 0999 V2000 -3.9371 4.4928 1.5892 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5593 -0.0303 0.7283 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9297 -1.0418 -0.5722 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 -1.2733 -0.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 0.1839 -1.3698 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4918 0.5433 -1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 -0.3935 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7199 1.2572 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0073 -1.8163 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5253 -0.3003 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 1.2095 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3139 2.3024 -1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3187 -1.4772 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 -2.9899 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 0.6658 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 -1.1760 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4948 2.2109 1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9994 3.3038 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0900 3.2581 0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 0.7562 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4407 -1.0856 1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4159 -2.2659 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9539 -3.7788 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2368 -0.1196 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2335 -3.4168 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3147 0.9815 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -0.0078 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.5934 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 0.2732 -2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3379 0.4385 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 2.3486 -2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5172 -0.6097 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 -3.3074 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9286 1.3615 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 -1.9371 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 2.1666 2.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4582 4.1137 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2383 1.5281 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 -1.7700 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4117 -1.9882 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8123 -4.6756 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0876 -4.0319 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9551 1.9843 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3474 0.8139 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3442 0.9089 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 30 1 0 0 0 0 12 18 2 0 0 0 0 12 31 1 0 0 0 0 13 22 1 0 0 0 0 13 32 1 0 0 0 0 14 23 2 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 16 21 2 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 20 24 2 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 25 2 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 2802444 > 0.8 > 1 2 6 5 7 3 4 > 39 1 -0.18 10 0.09 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.28 3 -0.43 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 -0.49 40 0.15 41 0.15 42 0.15 5 0.51 6 0.06 7 0.3 8 -0.14 9 0.1 > 4.6 > 6 1 2 acceptor 1 4 acceptor 5 3 4 5 6 7 rings 6 10 15 16 20 21 24 rings 6 8 11 12 17 18 19 rings 6 9 13 14 22 23 25 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 002AC30C00000001 > 97.6892 > 30.449 > 10006869 2 18055358191250993941 10319688 45 18054499477075840822 1100329 8 18409453618038601381 11101153 10 18192153917952736820 11578080 2 16987182468888865095 12107183 9 17975968770648999370 12390115 104 18411142403299853956 12516196 113 18194681707721878699 12788726 201 18337684125373287719 12930653 34 18341333314440667190 13004483 165 18265614467057159227 13073987 5 18411411831347057970 13134695 92 17909830174236714647 13140716 1 18266466597300999579 13540713 4 17844827918280201254 13583140 156 17775275063465015586 13631057 29 18262794189677744234 13955234 65 17185894792127610185 14068700 675 18189331458033122558 14178342 30 18335989696614361062 14565420 104 17766854823194924801 15338160 23 18342463655137848520 15842332 3 17750819759904186516 17844677 252 18413110593849221204 18393751 57 18120100481290488841 19246450 95 17109008155746831296 19301679 30 18338528511871130627 20600515 1 17770524202438831387 21033648 29 17417513775480571786 21120745 212 18193015908924413669 21236236 1 18410289216325305702 21304303 172 18342461499908141523 21756936 100 18130782300830130140 21796203 349 17468511512083496003 22182313 1 17703524215864553966 22956985 138 17256805027879410699 23522609 53 17896060797223340940 23558518 356 18335711489960342159 23559900 14 18044081569889086350 23845131 108 18121787119563809673 249057 25 17894632604532784636 25147074 1 17895770589907860228 283562 15 18409442601052134043 3380486 145 17168418264692681340 3418910 222 18190465059814157988 350125 39 18337952398010823108 394222 165 16979275679363778465 4058900 60 17695074301238399529 4258327 124 18113626672331046124 4409770 3 18334565863917198591 497634 4 18186795903211074790 5104073 3 18336249177759556690 5219985 9 18265895955193305879 57634706 229 17985845747519756264 5924683 9 18334292076251127482 59755656 520 18195248814891730764 6009941 240 18200872856572264402 6677587 24 15728623044250066445 7226269 152 18411412917678462639 7288768 16 17985271776827803089 7808743 9 18341331076910437936 79837 15 18266745671285431921 81228 2 18338818766097662559 9658208 31 18054532221768562957 9849439 229 17911248212754762001 9981440 41 17559662954323133647 > 521.11 12.5 4.93 1.33 26.75 1.31 0 1.39 3.13 -11.77 2.08 -0.62 0.73 -1.16 > 1138.646 > 285.4 > 2 5 10 $$$$