4399393 -OEChem-10101915133D 45 47 0 0 0 0 0 0 0999 V2000 -2.7725 1.1805 -1.2937 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5428 -3.1231 -0.7475 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3706 -2.3248 1.0923 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4764 1.3639 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0202 1.3128 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 0.1780 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 2.7606 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4848 1.4679 2.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 1.2721 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 1.3130 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 -1.1035 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 0.3506 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4156 1.2268 -1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2994 1.2676 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5065 1.2245 -0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6329 -2.2128 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2155 -0.7586 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8033 -2.0404 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6681 0.3078 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2609 -0.9820 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9471 0.7482 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1635 -1.8614 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8498 -0.1313 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4578 -1.4362 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 2.9576 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1316 2.8380 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 3.5765 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 1.5295 2.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9725 2.3680 2.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0395 0.5938 2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 1.2672 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 1.3463 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 -1.2638 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8228 1.3238 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5706 1.1916 -2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1311 1.2899 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3006 -3.2061 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1265 -0.6187 -1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1111 -3.9274 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2666 -1.3445 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 1.7636 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8479 -2.8773 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8557 0.2121 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3095 -2.0170 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0876 -3.2713 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 39 1 0 0 0 0 3 24 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 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 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 2 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 12 17 2 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 M END > 4399393 > 0.8 > 1 3 15 4 11 16 12 10 2 8 6 13 14 7 9 5 > 37 1 -0.17 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.1 3 -0.9 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 0.29 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.14 6 -0.14 9 -0.15 > 4 > 8 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 3 4 7 8 hydrophobe 6 19 20 21 22 23 24 rings 6 5 9 10 13 14 15 rings 6 6 11 12 16 17 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0043212100000001 > 106.8056 > 40.596 > 10042902 136 18114465664544032655 11069576 57 14780364792270868312 11089746 13 11095895847494841769 11128504 68 16008750203634176692 11552529 35 17271717588391689319 117089 54 17842571643190500966 11796584 16 18262511481622978279 11961588 58 15357988897075696900 12107183 9 18127984005510035697 12422481 6 15913056361037338533 12596602 18 16701735081226394011 12623949 98 18341059587331582318 12633257 1 16630525171977345285 12730499 353 18339360889839399344 12778500 126 17988373602319140385 13103583 49 17775295962638578827 13402501 40 18409168796433424335 13533116 47 18272370918738510801 13551218 46 18338517547335925879 13583140 156 17487320780537769793 13673619 4 18410577253927642252 13911882 115 18189055463497751352 13911987 19 13334742314766873421 13914758 101 17417805107724133765 13955234 65 18129094696890463592 14251732 14 17313108561705774691 14251740 57 18334859471627867835 14251751 18 18408325466724701735 14251764 30 18339083666600626494 14341114 176 18272933821083482996 14420673 8 18338239241760145639 14617045 38 18333734606813561227 14739800 52 12893631542532290602 14950920 106 17632019745090273419 14951699 99 12678878170122423346 15209294 21 12679460889403755477 15238133 3 12319448922877154282 15342816 4 17095787893499900185 15475509 35 18272932756016119754 15475509 84 17274827925928744921 15537594 2 18130784590189877422 15664445 248 17603585279005492548 17349148 13 16415478276996577101 17844677 252 18410014355736043329 1813 80 17022894688305541293 193927 3 18059577932384208270 19784866 240 18410299077496403213 21033650 10 16661205815289588604 212916 134 13470406690757645597 21315759 148 18336827606263565537 21344244 246 18334588945493200356 21521721 280 18059005229225222528 21641784 216 14707201085456519871 21682296 61 18412549799732707263 21713013 43 18115302264090750068 2215653 11 18337379475259093101 22393880 68 17968367953522693438 22950370 63 18335141972874896093 23379529 103 17823711952261808203 23559900 14 18410003338807137173 239999 70 17968371359743476416 2838139 119 9007056838031603107 3004659 81 18259984838773998098 3089732 80 18335423473801154747 312425 54 18059578048623086763 314194 84 17917136226881256398 33382 64 18411142449863992713 3421961 26 18343015601838510632 351380 180 10375875181803767447 4340502 62 18270391823974391904 437795 51 18130224973769536776 439807 62 18187083910253209090 46194498 28 17967532406633309092 465052 167 18201723942268587966 5104073 3 17846780680610819648 5486654 36 18200033915371130504 67856867 119 10951506864007506749 6823239 73 18333723615823049784 7970288 3 18125158226346468894 8863177 126 18412544340169728559 > 477.19 14.32 2.83 1.37 11.35 1.28 0.25 11.18 0.41 -2.48 0.2 -0.33 -0.52 2.03 > 1045.985 > 259.8 > 2 5 10 $$$$