60160462 -OEChem-04192415313D 46 48 0 1 0 0 0 0 0999 V2000 -2.3598 -0.3222 0.4319 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8327 1.1341 -1.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 -2.4975 0.8581 N 0 0 1 0 0 0 0 0 0 0 0 0 4.6536 1.3429 -1.1299 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2027 -1.0806 0.1521 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9748 -2.1562 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3182 -1.8025 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 -0.2328 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1403 -2.7592 -1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 -3.4590 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 -1.2966 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4325 -1.1016 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5734 0.7823 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8564 1.5151 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 0.1563 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0595 0.5791 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 2.7486 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7445 1.9734 1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8988 1.3158 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 0.2218 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5578 2.4889 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4171 2.4501 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0377 -1.7535 2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -2.9986 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 -2.3842 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4176 -1.0992 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 0.4945 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3534 0.2884 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4394 -3.5064 -2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 -2.1717 -1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1735 -4.3374 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4515 -3.8134 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0942 -1.9423 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9902 -0.2944 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1192 0.2053 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9997 1.0928 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2028 3.4408 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1253 2.4638 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9590 3.2966 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 2.5991 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6590 1.1218 2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6232 2.5538 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2287 1.3232 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2067 -0.6485 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4056 3.4040 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 3.3382 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 20 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 60160462 > 0.8 > 1 27 18 28 20 8 17 25 29 31 34 5 32 19 7 33 13 6 35 16 26 22 11 30 14 23 21 24 4 12 3 2 15 10 9 > 22 1 -0.43 10 0.37 11 -0.04 12 -0.18 13 0.66 14 0.06 15 0.03 19 -0.15 2 -0.57 20 0.16 21 -0.15 22 0.16 3 -0.84 33 0.15 4 -0.62 43 0.15 44 0.15 45 0.15 46 0.15 5 0.28 6 0.37 8 0.14 > 5 > 6 1 2 acceptor 1 3 cation 1 4 acceptor 4 14 16 17 18 hydrophobe 6 4 15 19 20 21 22 rings 8 3 5 6 7 8 9 10 11 rings > 22 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 0395F9CE00000001 > 85.9381 > 30.446 > 10498660 4 18409444799616310801 10871710 139 18120653797114300271 11796584 16 12319449944683848701 12173636 292 18264486372374672678 12363563 72 10159699122625064848 12390115 104 18338252551314988000 12403259 118 18191005829927753889 12769317 202 18265604386457841549 12788726 201 18052239988869645234 13134695 92 17543902413175576175 13583140 156 16952511499862859547 13590594 115 17259071692453172634 13878862 14 17684913723382705157 13944108 23 17833553392710567644 14123255 52 18409164411297597720 14142880 1 18116140258922161230 14251764 75 18411710888807724329 14341114 328 15792023293672916772 14429115 67 7853576828662337288 1454969 45 18341328994547293759 14787075 74 18412258455020688745 14848178 96 18337388249281887545 15163728 17 18200051580418540653 15342168 16 18338232653317145973 15422964 175 8430323432861805776 15534591 1 18409444829670343978 17134986 127 18341046337647435478 1741750 31 18410853308718824970 17980427 23 17982131688110304890 1798214 55 18408037416411757344 1813 80 16908909137908686823 18222031 100 11746945265012688329 18785283 64 18263926531898614714 20567600 9 18055641615926669721 21250096 35 8574708009750040865 21315759 227 11239128136192094853 21524375 3 18409724036899086714 21756936 100 17677617630581783624 21860390 5 17836919001922966895 21864079 5 18190175879206448168 22182937 141 18337677536861709888 22620623 9 17059199526993877175 23227448 37 18265334091196203796 23419403 2 17622496771307491931 23559900 14 17980469067388373043 26353 1 16478215525207837478 2637199 183 18341619183115667136 394222 165 18335976459187584219 463206 1 9511451217331743789 469060 322 16661475380416588551 474 4 18339358561433829321 49207404 50 17968104070969586201 5048184 11 18409165545327622216 5252454 2 18334852848952048652 633830 44 18271243828877839861 6442390 28 18335707164891209091 7399639 24 17123384759900719586 7808743 9 18116717511744977660 8988823 20 12613043828660195223 9999458 23 18043249046234794718 > 431.05 9.11 3.82 1.3 0.21 1.33 -0.06 -10.38 -0.99 -0.25 -0.33 0.15 0.11 -0.18 > 918.831 > 239.8 > 2 5 10 $$$$