71079820 -OEChem-04192400593D 45 49 0 1 0 0 0 0 0999 V2000 -4.0124 2.3448 -2.0080 I 0 0 0 0 0 0 0 0 0 0 0 0 -5.6328 -0.5416 0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3095 -3.1842 0.1408 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4688 1.5254 0.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0520 1.2096 0.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -1.4324 0.1083 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5203 1.3102 0.0478 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4567 -2.2004 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 -1.1180 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5584 -0.0723 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 0.1315 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9359 0.3507 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 -0.9682 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.1839 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5523 0.8181 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0546 1.3634 -0.0111 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0733 -1.9784 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5806 0.0203 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5769 -1.5181 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5194 -2.5219 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 1.2522 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4766 0.7960 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 2.4458 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9843 0.0192 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 -2.9410 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6049 2.4315 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 1.2179 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0018 2.4235 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4986 -2.8483 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 -2.7913 1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3408 1.8804 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7466 -2.1228 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7168 -2.1677 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3148 -2.5320 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 -3.2944 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7581 3.1579 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 3.0383 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9254 1.9912 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5574 -0.9022 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8199 -2.2449 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5407 -3.9273 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2677 -3.0086 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0906 3.3905 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5430 3.3656 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3638 0.2888 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 17 2 0 0 0 0 4 22 2 0 0 0 0 5 27 1 0 0 0 0 5 45 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 11 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 31 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 25 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 26 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 27 2 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 28 44 1 0 0 0 0 M END > 71079820 > 0.6 > 1 > 30 1 -0.19 10 0.08 11 0.34 12 -0.14 13 -0.12 14 -0.14 15 -0.15 16 0.39 17 0.62 19 0.42 2 -0.43 20 0.14 21 0.31 22 0.66 24 -0.15 26 -0.15 27 0.08 28 -0.15 3 -0.57 31 0.15 39 0.15 4 -0.57 43 0.15 44 0.15 45 0.45 5 -0.53 6 -0.47 7 -0.62 8 0.44 9 -0.14 > 1.8 > 12 1 1 hydrophobe 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 3 1 16 23 hydrophobe 5 6 8 9 10 11 rings 6 18 21 24 26 27 28 rings 6 2 12 13 16 19 22 rings 6 6 10 12 13 15 17 rings 6 7 9 11 14 18 21 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 043C978C00000001 > 89.4712 > 61.661 > 10 15 18040437685449728833 10050765 1 18411138052071553002 10411042 1 17690280409451834258 10595046 47 18342737433770054073 11497681 19 18270956964445615023 11595378 159 16733250275391332621 12107183 9 17836933304132524625 12236239 1 17989487402844219017 12403259 415 18115306662132200725 12788726 201 17346324743414058289 13140716 1 18335421236091376362 13533116 47 18060135392947535986 13785724 45 17905603307853281754 14341114 176 18410581652200850545 14790565 3 18339365158545793937 15081414 286 18409732824924641204 15183329 4 18342462508755730416 15196674 1 18411138017626885955 1601671 61 18409165524432722620 17844677 252 18269563753693666675 1813 80 16877664556330721350 18335252 98 18410578431418951547 18608769 82 18266180711456335795 19611394 137 17751935859038590155 20645477 56 18335420179639723249 21033648 144 18335697213720477205 21033648 29 17313665932876545645 21033650 10 14907912543861720939 21236236 1 18339641247960595351 21279426 13 18339362933467878719 21315764 268 18261388902179646725 21421861 104 17895461532915133186 21859007 373 17533480262577490932 23559900 14 18271242721277807298 245318 6 17100039872838013828 3004659 81 18336830793319352122 335352 9 18410857647305758886 3411729 13 18408602574611085762 34934 24 18411133654156423530 350125 39 18409448106777792129 3545911 37 18411138056323679208 3633792 109 18338228259808351365 38695281 34 18201440311651389574 4073 2 18187089485231412666 4093350 32 17346606231433698510 4214541 1 18410011073921593161 5104073 3 18334298638956122251 5265222 85 17979646959662342236 59755656 215 18411704292359533892 59755656 520 17023179465727026386 9709674 26 18411142449896303630 9995097 60 18411138056492243852 > 554.72 14.9 3.4 0.94 1.82 0.9 0.44 -7.15 0.21 1 0.49 -0.83 -0.43 1.25 > 1228.656 > 305.8 > 2 5 10 $$$$