24860975 -OEChem-04232410343D 44 48 0 0 0 0 0 0 0999 V2000 5.8365 -1.1540 1.7202 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5701 -0.8401 -0.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 1.3198 0.1323 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 -0.6215 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 0.7362 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9029 -1.4694 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 1.3075 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1901 -0.9054 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3189 0.4953 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 0.3467 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 0.4608 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 -2.8388 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 2.6859 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2803 -1.8037 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5522 1.1542 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2535 1.3076 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8294 -3.6786 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1036 -3.1626 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4674 3.2868 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6249 2.5229 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4392 -0.2908 0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6439 1.4026 -1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8296 -0.1957 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 2.1326 -2.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4319 0.6511 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -2.8495 1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 -1.7273 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7362 -3.2608 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 3.3000 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3027 -1.4637 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4938 0.6125 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6965 -4.7329 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9692 -3.8157 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5267 4.3484 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5925 2.9883 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 -0.9418 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1301 2.0587 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 1.5130 -2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9161 2.9277 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 2.6115 -2.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5140 0.7387 -0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -3.0305 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4942 -3.0282 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9733 -3.5523 1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 26 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 27 1 0 0 0 0 3 5 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 20 1 0 0 0 0 15 31 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 25 2 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 24860975 > 0.6 > 3 5 1 6 4 8 2 7 > 34 1 -0.33 10 0.13 11 0.05 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 0.03 20 -0.15 21 -0.15 22 -0.15 23 0.1 24 0.14 25 -0.15 26 0.23 27 0.27 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.15 41 0.15 5 0.23 > 2 > 8 1 2 donor 1 26 hydrophobe 3 2 3 10 cation 5 2 3 4 5 10 rings 6 11 16 21 22 23 25 rings 6 4 5 6 7 8 9 rings 6 6 8 12 14 17 18 rings 6 7 9 13 15 19 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017B592F00000003 > 79.8733 > 40.742 > 10319926 262 18129928041068021146 10369192 42 16482174837148165120 10411042 1 17909831269358974983 10595046 47 18336548338994951180 10622 236 18262782073464732690 11049842 53 18125468356906414814 11756154 67 17762621690622647590 11796584 16 18272657814507469222 12107183 9 18192428563751566274 12236239 1 18186240623462842001 12422481 6 18191585246864889564 12523318 42 18201427104088592002 12553582 1 18053666051841393951 12616971 3 18040153998538369784 12788726 201 18266748059018398515 12839892 36 18272085007092848982 13140716 1 18128539452139584329 13167823 11 18334858333646007826 13540713 5 18261681462456665252 13583140 156 17489861648888133230 13726171 33 17842586160010947928 138480 1 16827290131189597493 14347332 77 18339636862577868959 14420673 8 18124031235544332890 14739800 52 18198337550041610040 14790565 3 18198923417977394185 14844126 61 18412538847376192419 15021287 119 17749109950725076964 15042514 8 18340773736510956323 15131766 46 17025176243400076469 15250474 111 18408597080968554266 15842332 3 18187941624149505572 16120349 21 18192989314956402290 16992727 255 18338497687776103661 17349148 13 18261110828701028758 17492 89 18409169939374792446 17818456 19 18339362959702094280 19301679 30 18339371863259872611 20511986 3 18188196672102915616 20554085 129 17701241539631490257 20642791 105 18411132524864848337 21033648 29 16271930415282033962 21033650 10 18123221049876544484 21065198 48 18335420188540933160 21065201 7 18131364007269236644 21703447 108 17983568895266905920 21728266 224 18341044207143138094 21781055 127 17700717067936808064 21859007 373 17682109972393464220 22182313 1 17489045802174608463 23557571 272 17917163765710554284 23559900 14 18200589323283267856 23569917 315 18340206268284283367 25147074 1 18187651331900224700 3004659 81 18116990185922002030 312423 11 18113907108114834006 338550 245 18336268959762158570 3633792 109 17895737540250886503 484989 97 18194111045056623167 5104073 3 18409730677287616672 559249 180 18335696113792461938 56633871 153 18045772387335495730 573450 72 18410007745627647120 6058803 2 18261964041171418708 6700243 42 17483999151441205957 67856867 119 18263362667481143356 9981440 41 18124321510940220977 > 528.96 12.94 4 1.25 13.07 1.82 0.15 1.84 -3.32 -4.94 0.08 1.65 -0.29 -3.99 > 1188.437 > 282.2 > 2 5 10 $$$$