18850703 -OEChem-04252422413D 51 54 0 0 0 0 0 0 0999 V2000 1.3191 0.3811 0.0184 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3154 -0.5139 -2.1905 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 4.0577 0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3444 -3.4118 -0.4403 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9288 -0.0763 0.1717 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2624 1.0113 0.1565 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 2.7710 0.2291 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 -0.4200 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4918 0.8379 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5354 -0.3186 0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3932 1.7688 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2193 -0.5987 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 1.5228 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8970 -0.8104 -1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8342 -0.9110 1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 1.6824 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 2.9715 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 1.5812 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1897 -1.3347 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1269 -1.4351 1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8046 -1.6468 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 0.2615 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6358 2.8109 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7174 -0.2676 -1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8056 -0.4441 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3562 -1.5023 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4444 -1.6789 0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -2.2080 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6880 -4.0797 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1227 -1.4465 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 0.2578 2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3214 1.4654 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1133 0.2588 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 -0.5533 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3783 -1.0688 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 2.4156 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 2.4175 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3403 -0.7442 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7172 -1.4994 -1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6073 -1.6750 2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8115 -2.0540 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4351 3.4744 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6953 2.5359 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5234 3.3503 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 0.2715 -2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0427 2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 -1.9091 -2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6994 -2.1731 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1756 -5.0205 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7975 -4.3400 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -3.5036 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 3 17 2 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 13 2 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 25 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 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 18850703 > 0.8 > 2 25 17 3 30 29 10 20 11 5 9 27 4 24 22 21 13 34 33 19 6 15 23 7 8 14 16 28 31 26 18 12 32 1 > 37 1 -0.24 10 0.37 11 0.37 12 0.1 13 0.64 14 0.19 15 -0.15 16 0.12 17 0.77 18 -0.17 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 0.03 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.57 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.84 6 -0.79 7 -0.66 8 0.37 9 0.37 > 5.4 > 9 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 1 7 13 16 17 rings 6 12 14 15 19 20 21 rings 6 22 24 25 26 27 28 rings 6 5 6 8 9 10 11 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 011FA38F00000002 > 108.5337 > 45.671 > 10066227 49 18339359769148489927 10280341 67 10738729438826977558 10319688 140 18337393837815048500 10411042 1 18339081480936753504 10693767 8 18411129255756737955 11463208 1 18044387238929591267 11478447 30 17617660955944984974 11505856 67 9292420839463348352 117089 54 18267311928617554122 11828532 37 18187096078212479594 1200032 147 10591752200428958334 12166972 35 18040725731831676830 12236239 1 17560529503510710185 12616971 3 17845938537025668029 13073987 5 18342740727731266088 13533116 47 18272372018013132096 1361 4 18267303308317198967 13782708 43 18333167271793060647 13835254 42 18201721730656914952 13911852 28 18412261710015392988 13955234 65 18127408067391420968 14118638 360 18341337768390584392 14216079 64 18410294722779373075 14344974 204 17907012873582034342 14347332 77 18413389817678136389 14919807 6 17749938965971538653 14931854 50 17531531975750721770 15119646 104 18060424637947353079 15183329 4 18272373117851488999 15483637 11 17904765827215399642 15510800 12 18333729100976601178 15519825 34 15553861378610011807 1577012 14 17774730861170370521 15803439 3 14635451350912015682 16993089 31 17895489115469746091 17492 89 18339360756769220560 19301679 30 18130796624466876185 1979834 28 16988571177907438572 20028762 73 18131914853683818294 20165401 70 18343018934549055287 20771845 140 16487262088365236967 21130935 74 18341053016711802515 21279426 13 18187638086052564429 21344244 181 18113623412635355075 21344244 78 16630530626559691544 21682296 61 18408888434517108683 22061861 79 18259983799275621255 2303208 19 17822294638928946105 23081809 10 17845944030262407393 23522609 53 18051730773458175849 23559900 14 17894915191267850829 23569914 152 17688556431147905199 23569943 247 18410014300144211787 25269216 80 13984962744152995587 255183 451 18341906156352280068 27425 322 11169919381350632384 3004659 81 17967535628269801882 32027 91 18410851096853014715 328310 630 11314303945780661375 3383291 50 18335135392911841323 34797466 226 16950848123332549485 3504750 166 17917992738033884317 397830 11 11239993499530380509 406291 66 18338796694219290258 4073 2 18047474714306885521 439807 62 18261116235817090511 4461854 278 17846498137084590382 46194498 28 17676766582290297132 465052 167 18342742893000522278 4756326 101 15865216753107093990 5104073 3 17988646259628389296 513202 73 18412261736439610733 531348 171 18343016701982939949 5364581 5 12463271653718789899 5372103 7 16082798026500840724 5718773 13 18337670815623273018 59755656 215 17749102323079333611 6608658 132 14418124089936622687 6712543 237 15410892929500895551 70634741 139 9222941536453893353 7808743 9 9582073945459798358 7970288 3 18339078169269490074 9555976 147 17130720366009582185 9962374 69 18269546290293571622 > 566.7 22.38 3.9 1.29 21.02 0.27 0.27 -22.76 0.96 -9.08 -0.53 1.02 -0.56 0.39 > 1219.35 > 317.1 > 2 5 10 $$$$