1982446 -OEChem-04242420323D 52 54 0 0 0 0 0 0 0999 V2000 0.7401 1.9304 0.1573 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7220 1.6775 0.4354 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9924 2.3491 0.1703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 -2.3873 0.1701 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 -2.8598 0.1623 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 0.1307 0.1697 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 0.5558 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4944 1.4883 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0175 0.3154 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9344 0.9843 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4588 -0.1856 -1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4019 0.7490 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9378 0.4230 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 -0.5917 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 0.0488 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1602 1.1341 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 1.4212 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2192 -0.5970 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 2.3749 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 0.3101 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2998 -0.0901 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0102 0.6203 -1.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -2.0222 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 -3.7906 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1115 -3.9883 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5285 -0.4055 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4664 2.4983 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1743 1.5869 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 -0.4138 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9384 1.2435 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5951 1.7091 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0116 0.0486 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7859 -0.2801 -2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5088 -1.1881 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4604 1.7093 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4127 0.3258 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8775 -1.4607 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0181 -0.9461 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 2.8425 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3825 3.1693 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 -0.8360 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0962 0.6190 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5470 -1.0621 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3131 -0.1889 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3108 -0.3031 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 1.4061 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0497 0.9297 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1796 -4.2533 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 -4.2468 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5659 -3.5175 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5579 -3.5133 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 -5.0515 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 16 2 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 23 2 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > 1982446 > 0.8 > 1 79 29 82 64 27 6 70 65 81 35 26 68 57 46 37 42 58 25 11 72 43 8 17 69 24 76 16 48 50 77 66 12 40 60 52 71 10 61 84 30 15 32 41 2 39 19 33 20 73 75 14 53 38 47 45 85 4 51 5 56 62 55 3 44 80 13 86 9 78 54 74 59 36 63 18 49 23 67 34 83 22 28 31 7 21 > 18 1 -0.08 13 0.28 14 0.18 15 -0.18 16 0.57 17 -0.14 18 -0.09 19 0.46 2 -0.56 20 0.1 23 0.81 24 0.28 3 -0.57 4 -0.43 41 0.37 5 -0.57 6 -0.49 7 0.06 > 8 > 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 3 13 21 22 hydrophobe 5 1 15 17 18 20 rings 6 2 13 14 15 17 19 rings 6 7 8 9 10 11 12 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 001E3FEE00000001 > 55.6334 > 40.658 > 10050765 1 18194402428100703688 10090160 65 18335419045784311345 10411042 1 17689998929916360370 10693767 8 18059293137366786070 1100329 8 18339361971580106344 11578080 2 16700312347845472946 11796584 16 14836124342709347204 11991303 11 17822300122959423075 12236239 1 17846498123613650809 12293681 25 17773063958329531742 12730499 353 18335427850303621147 12788726 201 17274263825767775473 13052359 8 18335422425586405058 13140716 1 18339919437450913696 13540713 4 18055642969700769472 13583140 156 17022897969212259729 13631057 29 18201710817534651767 13692114 37 18129365137595121383 13836976 161 18333735710593522900 138480 1 17617942426667776123 14528608 73 18413387639960814893 14787075 74 18202560687560200857 14790565 3 18339648849763059241 14840074 17 18040157327132847557 14931854 50 18196626680089508287 15131766 46 15576711520206704910 15537594 2 18202280278425988941 15629462 23 16701198394797287706 17138139 8 17914869132974217687 19427546 20 17973174104101119102 19591789 44 18266178319148599174 20028762 73 18201996612509841190 21033650 10 17272885093415041944 21054139 6 18343011216645194655 21236236 1 18339641269093008139 21307412 95 17985856812083154054 21344244 181 17775297053107209174 21623969 137 18334587832600707371 21781051 124 18042991859577510346 21796203 349 17402364493535801859 22311459 1 18410292493992065880 23402539 116 18201717353509648405 23536379 177 16343706512636572092 23558518 356 17900825165072221018 23559900 14 18271246127587624328 23569943 247 17343242726923852798 23576562 1 18042980954845482980 3178227 256 18335995211067474297 335352 9 18411139135146174948 404807 14 15045873614737271284 4058900 60 18187927206260433253 4340502 62 18411422795280232623 474229 33 18408604755794952747 5104073 3 18265887137820159048 5486654 2 18411142437084819621 59755656 215 18410295774487152724 59755656 520 18335415785656486935 7164475 11 17904766927137386150 > 489.88 13.96 3.51 0.98 5.02 4.78 -0.34 -6.5 -2.11 0.72 0.58 0.38 -0.19 -0.45 > 1016.143 > 281.7 > 2 5 10 $$$$