1329 -OEChem-05032420553D 46 48 0 0 0 0 0 0 0999 V2000 1.8545 -2.7937 0.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 1.6840 0.7413 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 -1.7948 -0.0657 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4938 0.3526 0.1988 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 1.1803 0.4953 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 -0.5572 0.3779 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 -1.2578 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1032 -0.5850 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2714 -0.9128 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2314 0.2540 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6161 -0.4947 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 -0.8615 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 -1.1269 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 0.1841 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 -1.6105 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 2.5634 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 0.8402 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 -0.9278 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 3.2684 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5203 -0.8612 -0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0975 4.7213 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9866 -1.2643 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4561 -2.3446 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5288 -1.3583 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4297 0.0231 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8406 -0.0804 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3672 -1.7628 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0710 0.3652 -1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8609 1.2548 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1903 0.1256 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2145 -1.3793 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0668 -2.7892 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 2.5909 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 3.0778 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4312 -0.2575 1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 -1.9425 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 3.2276 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 2.7541 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 -1.5217 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4326 0.1541 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0948 4.7941 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 5.2731 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1263 5.2085 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5632 -0.5996 -0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1043 -2.2901 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 -1.2094 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 17 2 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 32 1 0 0 0 0 4 12 2 0 0 0 0 4 14 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 1329 > 0.8 > 1 3 21 18 15 17 2 8 7 4 19 13 11 22 16 9 6 10 14 20 5 12 > 15 1 -0.57 12 0.01 13 -0.24 14 0.29 15 0.71 16 0.3 17 0.69 18 0.3 2 -0.57 3 0.03 32 0.27 4 -0.57 5 -0.42 6 -0.42 7 0.18 > 6 > 9 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 22 hydrophobe 1 3 donor 3 3 4 12 cation 5 3 4 12 13 14 rings 5 7 8 9 10 11 rings 6 5 6 13 14 15 17 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0000053100000001 > 22.7225 > 45.784 > 10366900 7 17603577561239177987 11471102 20 18341043107758065491 12173636 292 16824743176306489149 12236239 1 17418374710059663563 12553582 1 18411129225654900738 12788726 201 18188486848624943514 13009979 54 17988373658285486497 13134695 92 18335972134440021813 13140716 1 17976534241415627977 13583140 156 17242986173016217259 13862211 1 18341890766999551002 14022347 108 18333446565000205882 14289585 56 18270662195974800975 14347332 77 18124319307664527014 14363568 33 18117854402135566165 14508225 48 18411421687754112220 14955137 171 18336841886692155779 15081414 286 18339080513752031984 15210252 30 18041000661073136812 1601671 61 18411418388875914903 16087824 20 18193841432389849485 17357779 13 18341039735950359949 1813 80 18271823301507067428 18186145 218 18411130377186079947 18785283 64 18044942517796029537 20612939 158 18341614849303657345 20645477 70 18272929448870280759 20739085 24 18339375131228019769 21029758 27 18409173207459035835 21049683 271 18115319989078220613 21267235 1 18343310262201439059 21285901 2 18059023774281888742 21641784 216 18116731642102687476 21792961 116 18041560230734132751 221357 26 18337378380237819301 22182313 1 18266154228419040780 22289505 5 18335972083000530693 23175994 123 18335424582065552215 23402539 116 18202281377136192142 23557571 272 18338802191396673014 23558518 356 17684370555604913666 23559900 14 18341326802969065843 266924 87 18193275183046255742 2748010 2 18339915039240716234 283562 15 18338241440872604546 335352 9 18342176674123756247 352729 6 17334204633488640346 474 4 18194958763434918849 5104073 3 18269831072711962819 59554788 170 18412825789956786820 6443956 14 18410011073906022316 68521 5 18337954476548089060 7164475 11 18120089481915530222 7495541 125 18114470066853804059 9709674 26 18120934168685972419 9971528 1 18272081746848336513 9981440 41 17116900969438164465 > 421.09 10.61 3.65 0.99 2.56 6.14 0.15 -6.47 2.24 -1.55 0.56 0.23 0.04 0.7 > 883.278 > 236.8 > 2 5 10 $$$$