60860 -OEChem-03282414333D 22 22 0 0 0 0 0 0 0999 V2000 -3.8502 2.2131 -0.0698 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9179 0.1290 -0.4052 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0541 0.5119 -1.2084 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8438 0.1397 1.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 -0.3396 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0634 -0.1540 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 0.7564 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8404 -1.6104 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 0.5815 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1767 -1.7853 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 -0.6893 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1865 0.2469 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1345 0.6657 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 -1.0606 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8502 1.7443 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 -2.4722 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 -2.7747 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0766 -0.8480 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7187 0.6181 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0516 0.6075 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8504 0.2520 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 -0.0491 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 12 2 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 12 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 60860 > 0.6 > 1 14 4 11 8 7 6 3 12 2 13 5 10 9 > 20 1 -0.08 10 -0.15 11 -0.15 12 0.55 15 0.15 16 0.15 17 0.15 18 0.15 19 0.4 2 -0.7 20 0.4 21 0.4 22 0.4 3 -0.85 4 -0.85 5 -0.14 6 0.39 7 -0.15 8 -0.15 9 0.08 > 2 > 5 1 1 hydrophobe 1 3 donor 1 4 donor 4 2 3 4 12 cation 6 5 7 8 9 10 11 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0000EDBC00000001 > 32.8076 > 25.427 > 10726558 24 18270966730720586991 12138202 97 18131349687711264695 12186901 62 18342184366510039791 12932764 1 18343022224419494938 13024252 1 17894629296896347755 13296908 3 17203614813071688774 14123255 52 18266456508365019833 14325111 11 18410854339147069835 14897335 6 18339073775169163083 15775835 57 18260268508115019653 1741750 31 18341328886434457649 17834072 32 18408889503537477093 18186145 218 17847065471402190680 20279233 1 17418373606099814742 20645477 56 18413389821756644089 20645477 70 16271933683905088260 20711983 171 18335140877731848316 20871999 31 18343580763631361829 21524375 3 18263076613921101833 22926399 65 18341611490697598593 23402539 116 18272357647078777204 23557571 272 18201168718618603109 23559900 14 18060136510461744834 2748010 2 17837189843236093187 573450 72 18335686248626934858 6333449 129 18272930531491689369 6430166 295 18336823087393551777 77492 1 17894620470353270410 > 243.95 7.6 1.88 0.89 5.41 0.18 0.03 -4.27 1 -2.46 0.17 0.59 -0.12 -0.33 > 478.091 > 149.9 > 2 5 10 $$$$