41300831 -OEChem-05092403483D 50 53 0 1 0 0 0 0 0999 V2000 5.4546 -2.4563 0.2270 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6277 5.2703 2.0174 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3754 -2.7995 1.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2716 -3.7114 0.9425 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2257 -2.4339 -1.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 -0.1262 -0.8457 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 -0.7266 -0.3958 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1070 -1.2996 1.3022 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 1.1890 -1.4397 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6311 1.2087 -1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0018 0.0040 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 2.2740 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 -0.6663 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 -0.2958 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6756 3.5301 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 2.0302 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 -0.3290 -1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5405 -1.5538 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7213 -1.4173 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4039 0.5381 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 -1.7670 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 4.5422 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 3.0422 1.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 -0.8792 -1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 -2.1043 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2129 4.2983 1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0571 -1.7049 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7396 0.2504 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0663 -0.8711 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7605 -3.0350 1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 1.2818 -2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9155 1.0259 -2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0971 2.1288 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5964 3.7323 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1809 1.0864 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 0.3502 -2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -1.8283 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 -2.0796 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1958 1.4162 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5426 -0.5996 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9096 -2.7869 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 5.5203 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 2.8556 2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5251 0.8990 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1232 -1.0358 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2121 -1.5705 2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8631 -0.6978 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8299 -3.9448 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3095 -3.2258 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2069 -2.2255 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 11 2 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 15 34 1 0 0 0 0 16 23 2 0 0 0 0 16 35 1 0 0 0 0 17 24 1 0 0 0 0 17 36 1 0 0 0 0 18 25 2 0 0 0 0 18 37 1 0 0 0 0 19 27 1 0 0 0 0 19 38 1 0 0 0 0 20 28 2 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 41300831 > 0.8 > 1 24 16 10 30 25 22 9 29 26 27 21 5 28 20 23 6 14 18 8 19 3 7 15 17 4 11 13 12 2 > 44 1 1.45 10 0.06 11 0.3 12 -0.14 13 0.1 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.01 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.42 47 0.42 5 -0.65 6 -0.43 7 -0.49 8 -0.98 9 0.51 > 5.6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 5 6 7 9 10 11 rings 6 12 15 16 22 23 26 rings 6 13 17 18 21 24 25 rings 6 14 19 20 27 28 29 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0276335F00000001 > 90.1794 > 45.691 > 10074138 170 17838332982440380449 11070050 100 17695635430394329489 11456790 92 18338813209032695209 12166972 35 17822016376487682918 12293681 160 17402580001587638469 12342043 65 18041851718002277459 12516196 113 18412259502128117327 12788726 201 17906154166744757194 12988421 55 17409629387693582841 13140716 1 18270115682882949356 133893 2 17840270588216403261 13533116 47 18193849352271840691 13540713 4 18115576180378817469 13673619 4 18113625586326415631 13955234 65 18123757710161209785 14068700 675 18114744820438649110 14444916 359 17979628267675234136 14565420 104 17553208005773564169 14950920 106 18198926858467244499 14955137 171 18341895186135432799 15064986 96 18121475080935280289 15131766 46 16054306308459455018 15347590 135 18261939779576475626 15684970 41 18193809691879600922 15927050 60 17836368516439353278 17492 89 18116439335661813859 17980427 23 17704075049858125033 17980427 26 17912913178470406052 1813 80 18060425685470987268 18785283 64 18193551405151596480 21033648 29 16629968703340583087 21049683 271 18335147539585223604 21120745 212 18198073473750198156 21304253 13 18271803476218077749 21304303 172 18058168315565279625 21344244 78 17561094622116472931 21796203 349 18195837195452630451 23559900 14 18114742737595528773 244849 19 18116687756248091813 249999 5 18195810901725790377 2747138 104 18340482267419914466 283562 15 18121217580724335122 2838139 119 10879696672443312998 3004659 81 17603308120275904318 32027 91 18335697299968794175 3380486 145 17842803764702605492 3418910 222 18338517436246778000 3421961 26 18263085564669649175 3552219 110 18337127674254148172 4408954 87 16696132782158489065 469060 322 18194693570595013480 5104073 3 18268445684519877707 5385378 56 18053670449418556257 5895379 119 16484481363540325081 6086070 43 18339629054965394549 6371380 46 18261945238548350021 6376802 137 18335985259997397890 6679774 75 17828471807234756296 6697151 62 18340185446065710317 6703917 75 17471313106582110853 6823239 73 18114455760454559905 7495541 125 18335144223764819887 8863177 126 18261680384652300587 9841814 1 18200606885541230245 9962374 69 18271801398071468799 > 581.41 13.97 5.77 1.58 9.3 7.28 -0.29 -20.6 -3.14 -5.28 -3.39 -0.17 0.81 2.33 > 1265.829 > 322.1 > 2 5 10 $$$$