91754 -OEChem-05132403533D 49 50 0 0 0 0 0 0 0999 V2000 1.8999 2.7800 0.3243 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0905 0.1405 1.1988 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6041 1.9397 -0.3352 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 -0.3371 0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6533 -1.4156 0.3883 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4572 -0.1304 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7821 -0.6500 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9691 -0.1179 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1033 -1.5373 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9535 0.7513 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1148 0.4221 -1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0472 -0.2183 -1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0031 -2.1598 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7291 0.1025 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2936 1.0856 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2529 -1.3099 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1982 -0.0950 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 1.0971 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8612 -1.2984 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9225 0.9665 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6976 -0.0823 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 0.1074 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4927 1.1559 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 -1.1967 0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1960 -1.4646 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8742 -2.2229 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7593 -1.9903 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6699 1.8022 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0455 0.7200 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5266 0.4032 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2088 0.3870 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8350 1.4643 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8060 -0.1667 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0241 0.8656 -1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 -0.6550 -2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -0.5545 -2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3596 -2.7404 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8449 -2.5122 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0368 -2.4193 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7669 -0.2112 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4853 -0.1020 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7078 1.1874 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8260 2.0282 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7268 -2.2725 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3855 2.0402 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3126 -2.2322 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 -1.0203 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3808 0.7185 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 -2.0675 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 5 24 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 25 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 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 16 19 2 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 49 1 0 0 0 0 M END > 91754 > 0.8 > 1 8 9 2 11 7 3 4 10 5 6 > 23 1 -0.14 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.33 20 0.62 21 0.37 22 0.12 23 0.15 24 0.38 3 -0.57 4 -0.3 43 0.15 44 0.15 45 0.15 46 0.15 49 0.06 5 -0.51 6 0.14 7 0.3 8 -0.14 > 5 > 6 1 3 acceptor 1 5 acceptor 4 6 9 10 11 hydrophobe 4 7 12 13 14 hydrophobe 6 4 5 20 22 23 24 rings 6 8 15 16 17 18 19 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001666A00000001 > 79.6692 > 30.446 > 10299344 5 18413392034018093003 10968037 39 17967814947173053235 11315181 36 18342739629168268569 11524674 6 16773797017861497751 11796584 16 17704072927996516590 12166972 35 18335424577460173757 12236239 1 17989207044574823425 12516196 113 17846494833642055800 12730499 353 17748829605224467514 13533116 47 10809611619809377372 13668630 136 17775290464653334423 13685833 64 18343582932389314506 13782708 43 17202761643963104823 13914758 101 13254806707310837483 14170010 4 18412539934118754680 14251752 14 17489309655391081153 14251764 18 17917711309610892769 14251764 46 18060699490211048159 14341114 176 18409731781110100133 14617045 38 18335141977154266339 14933364 13 18334013895878362197 15183329 4 18412548695213397040 15475509 35 14692301574120074790 17093844 174 11240002257564717655 17844677 252 18410860957834571897 18608769 82 17531256092847622579 20567600 234 10735869578257685434 21150785 3 16370725946428231407 21267235 1 18411985745307487416 21315759 40 16732699437535323288 221357 26 18407757028024790836 22224240 67 9079110043129711236 2297311 6 18411139126187267325 23035841 295 18186519908427965027 23198884 109 18131634483003494369 23522609 53 18128000631339474937 23536379 177 18413671305138361289 23559900 14 18339354271020099969 249057 3 18411418440162341063 29717793 49 17846503634145985620 3004659 81 18409446981886445544 34797466 226 17132115758620440680 3545911 37 18333729126392677697 4073 2 18041282187504779530 4325135 7 17603304847214964366 46194498 28 18040716970172480012 465052 167 18202284718667896542 59755656 215 18260264131612001247 59755656 520 16660359303421972107 > 483.8 21.87 1.91 1.06 10.98 0.5 0.15 -4.48 2.83 -1.52 -0.1 -0.11 0.05 0.22 > 988.232 > 286 > 2 5 10 $$$$