180540 -OEChem-03282411343D 33 34 0 1 0 0 0 0 0999 V2000 4.2058 -2.4797 0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 1.7482 1.7889 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 -2.1842 -0.4986 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 -0.2164 0.2006 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1962 0.6219 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9732 0.4535 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 1.2418 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 1.5739 -1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8089 -0.0361 1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 2.1891 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 2.3576 -1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3979 1.0616 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1368 -1.7108 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4075 0.1266 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1695 -0.6427 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6142 -0.0008 0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 -1.5393 -1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5828 -0.8975 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3448 -1.6667 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2207 0.0560 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8580 -0.2827 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 1.7182 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 1.0251 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 -0.4442 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7590 -0.5451 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 2.8011 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 3.0988 -2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -0.5761 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8246 0.5866 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9532 -2.1387 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5225 -0.9970 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0989 -2.3649 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0364 -3.4321 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 33 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > 180540 > 0.6 > 1 8 9 11 10 12 4 6 3 7 5 2 > 28 1 -0.65 10 -0.15 11 -0.15 12 0.4 13 0.66 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 21 0.15 22 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.5 4 0.2 5 -0.14 6 -0.15 7 0.09 8 -0.15 > 4 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 1 3 13 anion 6 14 15 16 17 18 19 rings 6 5 6 7 8 10 11 rings > 19 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0002C13C00000001 > 58.8589 > 35.58 > 10042902 136 18201726145698139638 10062212 137 18272936050910072431 10618630 7 18412825763543170874 11118852 30 18060140967884035166 11578080 2 18270099301978416177 116883 192 18187357680169315565 12363563 72 17749388127071595144 12403259 327 16773792576205715587 12553582 1 18410016567158196325 13083527 12 18114164364204011744 13257819 101 15359106099789869260 13544653 18 18341604923602620331 13583140 156 17345455038501775920 14178342 30 18198339559642322416 1420 369 18412543210493103090 14341114 328 17346026896348874240 14787075 74 17558257989391182056 14848160 33 17967810569773275186 15099037 8 18411706456411251201 15342816 4 17773318039972789661 15375462 189 18201165472039863609 17818456 19 18197789812566737705 1813 80 18260266334771715284 18186145 218 16081360895514192461 19141452 34 18122910819634889848 20291156 8 18411702066949373855 20361792 2 18040721329189712372 20626108 58 18189033434610529091 20645477 70 17895761814867557257 20671657 53 17676478449860601537 20693207 138 16516263945114708361 22079108 93 17773581897558382184 2255824 54 18048322428976653525 22646028 28 18412547617282256595 23114952 82 16660937697629286308 232386 152 17846218925011454365 23402539 116 17823136731712974194 23559900 14 17917709076428534720 23598291 2 18262818275574804345 4463277 69 18412823556024933198 46194498 28 17459463523919009495 5281201 14 16950558943621930981 6442390 28 11599429364755704588 6992083 37 18123768464442937809 7064713 232 17775005635486701915 77492 1 18269007529923216609 7970288 3 18187365381067335162 > 373.4 8.4 2.54 1.42 3.39 0.2 0.18 5.88 1 -1.86 -0.79 0.08 -0.46 -1.29 > 805.325 > 204 > 2 5 10 $$$$