60160451 -OEChem-05012417393D 46 48 0 1 0 0 0 0 0999 V2000 -2.3566 -0.3175 0.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8304 1.1335 -1.2708 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4082 -2.5017 0.8560 N 0 0 1 0 0 0 0 0 0 0 0 0 4.4245 2.5228 -0.3725 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 -1.0806 0.1527 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9753 -2.1548 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 -1.8048 -1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 -0.2370 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1525 -2.7662 -1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4215 -3.4655 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 -1.3037 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 -1.1133 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 0.7861 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8481 1.5242 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 0.1415 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0551 0.5921 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0386 2.7565 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7296 1.9851 1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 0.1798 -0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 1.2924 1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 1.3841 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 2.4471 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 -1.7498 2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6767 -2.9949 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 -2.3833 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4258 -1.1028 -2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0139 0.4922 1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3549 0.2815 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 -3.5139 -2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 -2.1825 -1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 -4.3412 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 -3.8239 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0927 -1.9562 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9865 -0.2803 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1197 0.2164 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9926 1.1095 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1906 3.4459 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 2.4699 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9466 3.3083 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 2.6080 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6446 1.1346 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6051 2.5692 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -0.6979 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2305 1.3044 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3088 1.4669 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 3.3709 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 21 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 60160451 > 0.8 > 1 33 14 22 29 23 6 21 30 27 5 24 17 15 16 2 18 32 25 8 31 20 10 28 7 9 3 26 34 4 11 19 12 13 > 22 1 -0.43 10 0.37 11 -0.04 12 -0.18 13 0.66 14 0.06 15 0.03 19 -0.15 2 -0.57 20 -0.15 21 0.16 22 0.16 3 -0.84 33 0.15 4 -0.62 43 0.15 44 0.15 45 0.15 46 0.15 5 0.28 6 0.37 8 0.14 > 5 > 6 1 2 acceptor 1 3 cation 1 4 acceptor 4 14 16 17 18 hydrophobe 6 4 15 19 20 21 22 rings 8 3 5 6 7 8 9 10 11 rings > 22 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 0395F9C300000001 > 86.0405 > 30.446 > 10498660 4 18409163320339345065 10871710 139 18120373425902025652 11796584 16 12391506439204880613 12173636 292 18264205992625191486 12363563 72 10231756712368012480 12390115 104 18338253650837171752 12403259 118 18191005829922472633 12769317 202 18265604386452560309 12788726 201 18052239988874919978 13134695 92 17543622037710499799 13583140 156 16880172430837664979 13590594 115 17259072791948950178 13878862 14 17684631148894360261 13944108 23 17833271917728575748 14123255 52 18409165510814493736 14142880 1 18116141358433802014 14251764 75 18411710888797168305 14341114 328 15791741818690911892 1454969 45 18341328994547274311 14787075 74 18411976975749010793 14848178 96 18337389348793508817 15163728 17 18199770101146856213 15342168 16 18338233752823499005 15422964 175 8430323432867080538 15534591 1 18409444829665069218 17134986 127 18341046337657991486 1741750 31 18410853304429145410 1813 80 10231754517586762411 18222031 100 11747227839495719513 18785283 64 18263927631410242490 20567600 9 18055360140944677801 20671657 53 11671772776129380987 21315759 227 11239128136181519373 21524375 3 18409724032604125906 21756936 100 17677618730093404888 21860390 5 17836919001928248151 21864079 5 18190458453694760616 22182937 141 18337677536866978136 22620623 9 17058918052006642991 22907989 373 17915168246626894783 23227448 37 18265335186397014044 23419403 2 17622497870819119715 23559900 14 17979624646700564811 26353 1 16478215525207850463 2637199 183 18341619178820686832 394222 165 18335694984205605299 463206 1 9511451217305370061 469060 322 16661475380421882791 474 4 18339358561433822809 49207404 50 17968105166186240177 5048184 11 18409165545327609208 5252454 2 18334852848941486172 633830 44 18271243828872571613 6442390 28 18335708264402843363 7399639 24 17123103284918688720 7808743 9 18116718606956350404 8988823 20 12613043828660221207 9999458 23 18043250145741160750 > 431.05 9.11 3.79 1.3 0.4 1.34 -0.07 -10.29 -1.03 -0.28 -0.32 0.14 0.11 -0.17 > 919.065 > 239.7 > 2 5 10 $$$$