104842 -OEChem-05082407143D 49 53 0 1 0 0 0 0 0999 V2000 -5.3561 -0.8354 0.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6093 2.1929 0.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 -3.3181 -0.3572 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0003 1.1232 1.2821 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1940 1.3851 -0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 -1.5209 -0.1766 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 1.2921 0.0582 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 -0.1560 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7487 0.1728 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9100 1.1260 0.0735 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7193 -2.2403 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 -1.1264 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 0.0966 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 -1.1471 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 0.6969 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 -2.1114 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 -1.1440 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2324 1.7158 -1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3556 -1.6933 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1646 0.4800 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7653 0.0799 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 -2.4532 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0110 1.2813 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3821 2.6996 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1683 0.1277 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 -3.0722 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7074 2.4810 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8342 1.3456 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1038 2.5217 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 -2.7722 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7834 -2.9401 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 1.7656 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 0.9284 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3583 2.2533 -1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6458 -1.8851 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4191 -2.6400 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1746 -3.1482 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 -2.3697 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3361 2.2055 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2173 3.4788 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4963 3.2031 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3505 1.8065 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 -0.7652 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7247 -2.4389 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5707 -4.0390 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1527 -3.2450 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1607 3.4177 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6062 3.4818 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4836 2.3099 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 10 1 0 0 0 0 2 42 1 0 0 0 0 3 16 2 0 0 0 0 4 20 2 0 0 0 0 5 28 1 0 0 0 0 5 49 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 13 2 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 32 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 27 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 28 2 0 0 0 0 25 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 29 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 29 48 1 0 0 0 0 M END > 104842 > 0.8 > 1 > 31 1 -0.43 10 0.48 11 0.44 12 -0.14 13 0.34 14 -0.12 15 -0.15 16 0.62 17 -0.14 19 0.42 2 -0.68 20 0.66 22 0.14 23 0.31 25 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.57 32 0.15 4 -0.57 42 0.4 43 0.15 47 0.15 48 0.15 49 0.45 5 -0.53 6 -0.47 7 -0.62 8 0.08 9 -0.14 > 2.8 > 13 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 5 6 8 11 12 13 rings 6 1 9 10 14 19 20 rings 6 21 23 25 27 28 29 rings 6 6 8 9 14 15 16 rings 6 7 12 13 17 21 23 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 0001998A00000001 > 84.7578 > 66.221 > 10 15 18186805777166944513 10050765 1 18410855477699252670 10411042 1 17547293307268187550 10595046 47 18341612650401844539 10835480 77 18335977572011589005 11578080 2 17387108920250468782 11595378 159 17168131326148635413 12107183 9 17979920406236868298 12236239 1 17917996078969781902 12403259 415 18262241023685898413 12788726 201 17346326946610883936 13073987 5 18335421253218328939 13140716 1 18409451353857671931 13785724 45 17908708324300240282 14341114 176 18410582755770068753 14790565 3 18412831252469112259 15081414 286 18411706461107515444 15183329 4 18411415124748262212 15196674 1 18411136917988631671 15250474 111 18270386282802363998 15400415 2 18339642338797872968 15475509 35 16733543802510351074 15927050 60 18409449228450935698 1601671 61 18410291432903132652 17844677 252 18338522932543971809 1813 80 16950567674852594078 18608769 82 18267025144839356131 19611394 137 17826807120374943331 20511986 3 18272075115956667746 21033648 144 18336259059851583213 21033648 29 17386003915174703125 21033650 10 15554181271726449555 21133410 171 17048456229176796758 21236236 1 18342175630747143167 21279426 13 18342463621495021870 21315764 268 18334856083072588869 21421861 104 18114169797543279186 21859007 373 17533765027546675125 22393880 68 18271812375759223214 23559900 14 18202004275011403214 25147074 1 18342726442949373926 335352 9 18266737978767156374 3411729 13 18409731768768458730 34934 24 18412824703229847078 350125 39 18411983602013253201 3545911 37 18412829113834050008 4073 2 18187090593364591034 4144715 1 18261403204141460027 4214541 1 18340206387751388060 5104073 3 18335425642717136555 59755656 215 18410575081149093620 > 557.5 15.21 3.44 0.86 1.63 0.98 -0.01 -8.5 -1 1.14 0.16 -0.85 -0.2 0.16 > 1260.337 > 291.8 > 2 5 10 $$$$