46907708 -OEChem-04162405363D 47 49 0 0 0 0 0 0 0999 V2000 0.0031 -0.2072 -0.6495 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3154 2.2350 0.7485 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1764 1.1119 0.5958 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 -0.4759 -0.2553 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0222 0.6944 0.8346 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 -1.9593 0.8730 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3297 0.4702 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0513 -0.9839 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0852 1.1426 -1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7997 -1.1453 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8326 0.9405 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.2261 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3761 -0.9549 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0023 -1.3108 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2231 -2.1616 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 -1.2448 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1205 -0.0836 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 -2.3436 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5063 -0.0208 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8231 2.3112 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5182 -2.2810 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2052 -1.1196 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 3.3271 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0379 2.8335 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1169 0.4924 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8988 -1.5485 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8978 -1.4615 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 2.2150 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8944 0.7116 -2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9664 -0.7286 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6140 -2.2199 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 1.3632 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 1.5212 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4735 1.1223 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4964 -0.1035 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5973 -2.9561 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 0.7683 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6139 -3.2566 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0364 2.1251 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0625 -3.1362 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2846 -1.0764 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 2.9388 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0189 4.2640 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0503 3.5450 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3929 2.0867 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8064 3.7559 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8686 3.0286 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 13 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 46907708 > 1 > 1 55 46 33 48 44 51 18 43 40 13 27 49 30 17 11 36 52 47 35 22 53 29 45 24 19 31 15 9 34 54 21 42 32 12 50 6 25 16 39 10 28 2 37 20 7 23 14 38 3 8 5 26 4 41 > 27 1 -0.08 10 0.37 11 0.37 12 0.57 13 0.46 14 -0.01 15 0.08 16 0.05 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 0.28 21 -0.15 22 -0.15 3 -0.36 34 0.37 35 0.37 36 0.15 37 0.15 38 0.15 4 -0.82 40 0.15 41 0.15 5 -0.8 6 -0.57 7 0.06 > 6.2 > 8 1 2 acceptor 1 3 acceptor 1 5 donor 3 20 23 24 hydrophobe 3 4 6 13 cation 5 1 6 13 14 15 rings 6 16 17 18 19 21 22 rings 6 4 7 8 9 10 11 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CBC13C00000001 > 67.9472 > 40.596 > 10087517 78 18410008862129636325 10411042 1 17979354493738298327 10595046 47 18338234967835299462 10670039 82 18410851079688930785 10864689 126 18194121811247729180 10906281 52 17677064537747014262 11069576 57 14907073552080939468 11089746 13 18336263548335091010 12107183 9 18048029671078645434 12236239 1 18411981377368445582 12390115 104 18338527352439768375 12422481 6 17095808711359034133 13073987 5 18334857233675938010 13167372 99 18408603652394468042 13177829 73 18407762542736048340 13690498 29 17774150353322598159 13785724 45 17758673348472328818 13914758 101 18411982460543905066 14251764 75 18053391998779421137 14466204 15 18407477764871990928 14598715 104 17917414472158871880 14739800 52 18340472431190043472 14790565 3 18334300876475606318 14950920 106 14057303982010385349 15183329 4 18408890646008690830 155225 5 18270121180415260497 16126227 98 18201165335276800041 17844677 252 18341339971454781238 19427546 20 18410289238560050999 20281389 69 18410014316874810513 20511986 3 18260819363735830657 21033650 10 18196402314374384398 21130935 74 18334007320716689922 21236236 1 18410011040041682061 21279426 13 18342462508660758956 21315763 129 18270118045241244304 21424621 283 18333450958704380674 21774942 28 17845374354300854808 23081809 10 18040718095459166318 23559900 14 17988637566276588507 23569914 2 17553995040744850880 25122255 55 7925634431406251064 2838139 119 18341046402013721260 2916195 48 18341330084672155010 34797466 226 17489035966899999078 3680242 22 17821725010248664408 4073 2 18187651370692587258 441001 317 18412265047363068619 44249763 50 17631433709186189978 465052 167 11314305045344887386 5104073 3 18040715835736773923 5283173 99 18343866632132892992 6299153 45 18261951822136849594 6327066 14 18264766555273135269 636775 72 18266740363081050072 7808743 9 18340488868478297049 9981440 41 18261399961673461923 > 471.08 17.41 3.2 1.01 10.05 1.63 -0.07 10.81 -0.25 -5.11 0.31 0.41 0.2 -0.42 > 985.894 > 268.5 > 2 5 10 $$$$