70473596 -OEChem-04232409183D 56 57 0 1 0 0 0 0 0999 V2000 0.2754 -0.4798 2.6342 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1434 0.6649 -0.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 -2.1981 1.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 1.7269 2.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3067 1.6245 0.9011 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6207 0.0544 0.2487 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6902 0.6163 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0142 0.0657 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3290 -0.1846 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4228 2.0031 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 0.7007 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7496 -1.4813 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 0.3808 1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 -0.7656 0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2629 -1.2923 -1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1765 2.8105 -1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2227 1.9098 1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0246 0.8717 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 1.1099 -1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2906 -2.0308 -1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1944 1.4518 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1647 1.6903 -2.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 1.8610 -1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4192 -3.4044 -1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4225 -3.5300 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9947 -4.1754 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 0.4455 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6727 1.7096 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 -1.0195 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0438 0.2458 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2470 0.3661 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5029 2.5617 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4904 -0.8337 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9217 -0.3296 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0758 -1.8067 0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1710 -1.9048 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1958 -0.8702 -2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4109 -1.9661 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 3.8471 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 2.8382 -2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1781 2.4221 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4172 2.9465 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6484 1.5195 2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2326 1.4990 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9949 0.5409 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 0.9802 -2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1356 -1.4552 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 2.4541 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 2.0369 3.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2211 2.0054 -3.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1707 2.3134 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 -3.8728 -2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8786 -4.0859 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1064 -5.2475 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2569 1.3290 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1547 2.0455 0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 3 25 2 0 0 0 0 4 13 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 21 1 0 0 0 0 5 55 1 0 0 0 0 5 56 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 32 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > 70473596 > 0.8 > 1 18 27 3 22 19 32 28 23 38 17 26 20 4 36 21 24 33 35 16 31 37 25 6 12 13 9 8 29 15 5 34 11 30 7 10 14 2 > 33 1 -0.57 10 0.27 11 -0.14 12 0.17 13 0.57 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 3 -0.62 4 -0.8 45 0.15 46 0.15 47 0.15 48 0.37 49 0.37 5 -0.9 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 56 0.4 6 0.35 8 0.27 9 0.27 > 8 > 10 1 1 acceptor 1 2 cation 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 3 10 16 17 hydrophobe 3 9 14 15 hydrophobe 6 11 18 19 21 22 23 rings 6 3 12 20 24 25 26 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0433577C00000001 > 107.2914 > 50.758 > 10366900 7 18272081751966009219 10764073 3 14419506154329980096 11421498 54 18272103681689357897 11578080 2 15287586995439655438 12035759 4 17914634764586645518 121448 382 18129946796472835651 12422481 6 17972855022364293626 12516196 113 9367351409696746644 12592029 89 18333456447582998426 12788726 201 17613166582190916382 13004483 165 17110998245411956187 13140716 1 18194688056094206467 13149001 5 17700419366594466272 133893 2 17975724734690899146 13681431 1 17977957782408545862 14251751 93 18131068281322136149 14251757 17 16845303777288648860 14713325 29 18045237173568669707 15163728 17 17824855362306802316 15238133 3 16914537641479368649 15463212 79 18192142922482407268 15502722 9 18336273331664027415 1813 80 17618510878373966227 18222031 100 10665225990300798128 19784866 34 18273219681211455097 20197701 30 18412541020592226662 20567600 347 18410298037814053119 20602899 9 18127154028717738726 21033650 10 17843431641576718900 21120745 212 16760030835760375350 21421861 104 17983309135401809155 21524375 3 18040715926105029876 22393880 68 18342184310422244903 23366157 5 18116436942478650951 23419403 2 17316743392876754174 23559900 14 18052811456090860919 298252 57 18261393416053001296 3052486 1 17979053205079899423 38695281 34 18411412878517426166 394222 165 18409165481071723530 404807 78 17900528288876628271 81228 2 17262701687406644579 9981440 41 18335139816933085179 > 509.27 8.9 4.06 1.91 4.03 4.57 0.4 -7.36 -1.3 -1.27 -0.8 -0.4 -0.34 -0.73 > 1064.133 > 288.1 > 2 5 10 $$$$