57245674 -OEChem-03292401143D 49 49 0 0 0 0 0 0 0999 V2000 -5.6858 1.9335 -0.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3486 0.9174 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7530 0.2565 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7262 -1.1931 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 -0.0128 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8022 -2.0010 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 -1.3269 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0154 1.2539 -1.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4654 2.2419 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9619 0.6069 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -2.2924 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 0.0023 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5478 0.5526 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 1.9393 0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 -0.2088 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0154 0.1285 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9920 -0.7139 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 -0.4515 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3732 -1.3204 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9588 0.8155 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8581 -1.1276 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4677 0.8158 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1405 0.2946 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7366 -1.6164 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3966 -1.2663 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3158 -2.2134 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 -2.9674 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8864 0.3506 -2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 1.8327 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.8536 -2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6022 2.8980 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 2.0555 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3470 2.8113 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9673 1.5874 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 -2.8756 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7541 -1.8121 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 -2.9996 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 -0.9656 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 2.6639 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 2.2992 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 1.9674 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4202 -1.2005 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 1.0988 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7192 -1.6875 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0584 -2.2830 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6519 0.6781 1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2975 -1.7853 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2811 -1.4020 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1745 -0.1025 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 3 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 3 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 3 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 3 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > 57245674 > 0.8 > 1 15 8 17 22 23 11 6 20 9 3 18 4 24 5 10 13 21 14 2 16 19 7 12 > 24 1 -0.57 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 0.01 19 -0.29 2 0.14 20 0.5 21 0.14 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.06 5 -0.14 6 0.14 7 -0.28 > 5.8 > 5 1 1 acceptor 1 14 hydrophobe 1 21 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > 21 > 0 > 0 > 0 > 4 > 0 > 1 > 1 > 03697FEA00000001 > 52.3341 > 25.373 > 10299344 5 18412829084170192575 10595046 47 18409449167814107801 10693767 8 18194407689515561718 11524674 6 15913326927704336815 12107183 9 17617377282064714249 12166972 35 18130506427071152689 12236239 1 18412827971140439301 125118 31 9150904888359726103 12516196 113 18060135453288081393 12730499 353 17458350723509568514 12788726 201 17988648445660663281 13073987 5 18411416216065620521 13533116 47 18409449159530043994 13668630 136 18059860549384675263 13685833 64 18131070463534819539 13836976 161 18333736823470340766 14251752 14 18339641144728639809 14251764 18 18343867719571683603 14461889 52 18265890448638622490 14528608 73 18409167718385349547 14933364 13 18410012135416740745 15183329 4 18410290290378223123 15348495 7 13326560909022107079 15475509 35 14692303794243659388 17492 89 18126285238422760454 17834072 33 18411981356019625137 17844677 252 18342742927234199113 18222031 100 16988843895224519897 20281389 69 18409730639134336585 20645477 70 18410292476321826542 21150785 3 18202002179008879005 21267235 1 18272655631872804814 21315763 28 18412261740143259735 220451 1 18341899589114974123 221357 26 18187362125465579028 22956985 138 16914558549042894086 23081809 10 18411984654871116937 23522609 53 18056226698421879713 23536379 177 18410012122299600457 23559900 14 18334294309676573152 239999 70 18341896286285396206 2871803 45 18334296453255377466 29717793 49 18273220772681300158 3004659 81 18408039594039063914 335352 9 18261117375207238046 3411729 13 16772371028362583616 34797466 226 17489032668275698093 351380 3 18131628993745470687 397830 11 13613658809677372815 4073 2 18114747156246912627 4325135 7 18260546740655101335 465052 167 17918276462945840790 6327066 14 17608102180748323292 999808 66 18260839241588814811 > 426.3 19.73 2.13 1 29.46 0.01 0.22 -3.84 4.51 -1.62 -0.37 -0.8 0.11 -1.15 > 854.214 > 250.8 > 2 5 10 $$$$