24901132 -OEChem-04242401163D 56 57 0 0 0 0 0 0 0999 V2000 -0.5036 -1.6421 1.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5218 1.1236 -0.9690 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 -0.5591 -0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8331 -0.0573 -0.6335 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7834 0.3360 0.3491 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1234 0.4558 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9053 1.4784 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0044 0.6040 1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9586 0.2031 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 1.6876 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0214 1.2848 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 -0.6777 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0691 -1.6213 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4506 0.5062 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4556 -1.0478 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8524 1.0373 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1738 0.4641 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0326 0.2563 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3662 0.7001 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2133 -0.5138 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 -1.0484 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3897 -2.1256 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2677 -0.8441 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 1.4091 0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5352 2.3627 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4993 -0.3432 1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3842 0.8559 2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3182 0.1668 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 -0.7802 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5662 2.6626 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 1.7214 2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6326 1.0366 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5173 2.2332 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7813 -2.3169 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0751 -2.1862 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4356 0.0567 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7524 1.3399 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1617 -1.8847 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3895 -0.6203 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8202 1.5889 0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 1.7516 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 -0.4650 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3225 1.4106 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4836 -0.2220 1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5821 1.3179 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3018 1.2550 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2048 -1.4751 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0546 -0.7073 -1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2196 -0.0940 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4361 -1.3830 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 -1.8298 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8817 -3.0742 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3081 -2.2986 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6596 -0.5465 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7771 -1.7644 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5326 -0.0575 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 18 2 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 42 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 M END > 24901132 > 1 > 1 17 36 11 31 25 37 27 19 38 16 7 24 3 30 34 15 33 9 2 22 6 28 26 35 10 20 8 13 29 23 14 18 32 4 21 5 12 > 16 1 -0.57 12 0.57 13 0.3 14 0.3 15 0.27 16 0.27 17 0.27 18 0.57 2 -0.57 21 0.06 3 -0.66 4 -0.81 42 0.37 5 -0.73 6 0.06 7 0.3 > 8.4 > 8 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 donor 3 17 19 20 hydrophobe 3 21 22 23 hydrophobe 6 3 4 13 14 15 16 rings 6 6 7 8 9 10 11 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 017BF60C00000001 > 41.249 > 40.594 > 10 15 10231746774573260622 10354089 29 15936404559220033413 10613725 11 18342458140357161512 10670039 82 18041272176199951405 10730089 47 17632288030185384199 10835480 77 18338516469162017160 10968037 39 10807933769734437133 11719270 70 15698284403881612748 11724838 91 9511453416944894874 11796584 16 18410014364399675234 12166972 35 18410575110834653825 12236239 1 16732978743464047301 12516196 113 17775000177062777458 12730499 353 8070032181797576360 12916748 109 17530683208254971860 13533116 47 18201721730740355146 13685833 64 18411136922853031782 13782708 43 17987800864294182199 13899415 154 14634873045717306918 13914758 101 17274830116793971065 14251752 14 18259702281365068280 14251764 18 18413390934517021116 14429115 67 17059785399567376734 1454969 45 11314316070061777729 14955137 171 17386017195118909565 15119646 104 17775010037933655942 15183329 4 18186799158485035346 15475509 8 17676492709431437132 15537594 2 16081360882470671657 15788980 27 17846497071172187365 15849732 13 16732704956141238742 17349148 13 16271935938657293122 17834072 8 18261109668817142178 19784866 170 17603580829814499307 20511986 3 13254520803885156501 20567600 234 13110954345226238474 20832881 197 18272932730546619976 21095086 128 14056720140940111592 21150785 3 16081094774939641372 21267235 1 17821451279261486061 21315759 40 18130788984426600645 21641784 216 14346069768468848830 221357 26 18409443687246076948 2215653 11 18411418418993589542 22224240 67 7781511508268244728 23035841 295 18040433287202569017 23198884 109 18131633405088126033 23402539 116 18410289250732445565 23536379 177 18408042913832447284 23559900 14 18337949116212918248 3004659 81 18260548914557295306 3009799 131 16487535840652911384 328311 84 18186526509845563547 339767 52 12967129419672371997 347723 3 17775286058201199659 3545911 37 18040712572204797099 4072396 5 16271928203505810180 4073 2 17968381277033693322 4325135 7 9151170956918668872 4339292 15 15625925592278869117 4625314 4 11386365946075148985 5104073 3 16056029302692756995 5486654 2 13912323482235460825 59682541 35 10447633717058119206 59755656 215 18040995116201447395 59755656 520 18411414034438791295 633830 44 17604704620059047091 67856867 119 12031489034727560195 8988823 20 17275098445371777872 9996256 80 18410572890557399903 > 446.65 18.77 1.68 1.25 2.3 0.3 0.17 4.32 -2.88 -1.49 0.13 0.16 -0.22 0.24 > 894.092 > 262.4 > 2 5 10 $$$$