86298 -OEChem-09292113483D 49 51 0 0 0 0 0 0 0999 V2000 -2.7622 -5.0750 -1.1918 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4610 3.1300 -1.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5273 0.4838 2.4501 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9987 1.2085 -1.7966 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6300 0.3645 0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 1.4490 0.3597 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3471 1.9812 -0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2972 1.3711 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 3.2999 -1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9167 2.7120 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0697 0.9198 1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0624 -0.1656 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 0.8723 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -0.0231 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 -1.3845 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 0.5303 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3253 -0.4503 1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 0.6629 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8305 -2.4275 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0836 -1.4456 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2762 0.2389 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7101 -0.3177 1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4911 -3.5753 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7443 -2.5935 -1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9481 -3.6584 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3296 0.3135 -2.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2002 1.5786 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5919 1.2354 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 2.1188 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6260 1.0612 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6071 0.5993 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7633 4.0804 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 3.6448 -2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0068 2.6242 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 3.4843 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0848 1.7679 1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 0.8634 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 -0.8848 2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4805 -2.3741 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9234 -0.6276 -1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 -0.6504 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 -4.3971 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 -2.6448 -2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 -0.1996 -3.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 -0.4179 -2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7544 0.8972 -3.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9939 1.6996 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8114 2.4366 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2830 1.5299 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 4 18 1 0 0 0 0 4 26 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 3 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 17 38 1 0 0 0 0 18 21 2 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 86298 > 0.8 > 1 32 11 35 29 9 23 16 21 13 34 28 22 3 31 14 17 4 20 27 30 5 33 19 15 24 18 12 7 25 6 10 8 26 2 > 35 1 -0.18 10 0.28 11 0.62 12 -0.06 13 -0.14 14 0.03 15 0.03 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.56 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 0.28 27 0.28 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.36 6 -0.66 7 0.3 8 0.3 9 0.28 > 7.2 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 14 16 17 18 21 22 rings 6 15 19 20 23 24 25 rings 6 2 6 7 8 9 10 rings > 27 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0001511A00000001 > 105.4741 > 35.528 > 105312 117 18341334409398448965 10815517 723 18057890333019570399 11101153 10 17831860523340935708 11115154 58 17832691754168549199 11578080 2 17915733387145986880 11991303 11 18338249210305594767 12160290 23 18341342183500543963 12714826 92 17915757563653876386 12788726 201 18262520432715105551 13149001 5 17916852621226584625 133893 2 17621331134605242267 13583140 156 18260272962128124744 13681431 1 17259335000029606587 13899415 180 17552337187842493983 13911987 19 18341607062829410001 14251757 17 16415181378665511893 15131766 46 14925943568157652646 15163728 17 18046647615391233773 15463212 79 18335405864255224209 15664445 248 17256802829003737645 15849732 13 17972310716890771586 16752209 62 18341602767650928939 17539 30 18197489830390968199 17980427 26 17198292996499722211 1813 80 17624144093007684295 19958102 18 18343021077457817335 20197701 30 18338231536277300851 21344244 181 17417820500338381599 21756936 100 17532113733518529516 23227448 37 18338236076074005220 23557571 272 17988361593606391640 23559900 14 17244156920423061971 23598288 3 18115319975982276410 26353 1 17693375950978522295 3057174 1 18197215845948037583 3729539 64 17765458464454008606 4015057 19 16917071036512874952 4017518 198 17983563127612059074 4409770 3 18341324591821005063 44802255 64 18190768395698963526 53917941 68 18339628006106962544 59755656 520 18059864921877400667 6669772 16 18128815240047222070 > 529.06 10.49 4.87 2.02 13.07 5.04 0.54 -8.04 1.49 -10.19 2.07 1.08 -0.11 -0.41 > 1120.802 > 298.1 > 2 5 10 $$$$