67463184 -OEChem-04252408113D 50 53 0 0 0 0 0 0 0999 V2000 -6.9140 -0.6684 0.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2953 0.1688 -0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6475 0.5136 -0.1349 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7718 -1.3908 -0.4058 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 1.8312 0.0722 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8134 0.3988 -0.3219 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8947 -0.6739 0.5969 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5545 -1.2111 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4310 0.8413 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0489 0.7212 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 -0.0947 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8185 -1.2546 1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6572 0.7078 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2913 -0.4644 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 -1.6248 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8484 2.0351 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7153 -0.2260 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4553 2.5390 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 -2.9885 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2868 0.6398 -1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5551 -0.8526 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6973 -0.2348 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4143 0.1747 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6614 0.8495 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6240 0.4852 1.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1135 -0.2214 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7493 -1.6326 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6783 -1.8326 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6252 0.3482 -1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2496 1.8989 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6801 -0.7286 2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0826 -2.2922 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5380 1.1125 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5299 1.2594 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6388 2.7544 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3553 3.6225 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -3.4085 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7359 -3.6497 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 -2.9941 -1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 1.1546 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 -1.5371 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -1.2867 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1138 1.5222 -1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1230 1.2563 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 1.5444 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6207 0.4378 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3164 0.0347 2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4713 0.8018 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1559 -0.7412 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8090 -0.7196 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 11 2 0 0 0 0 4 15 1 0 0 0 0 5 18 2 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 44 1 0 0 0 0 7 21 1 0 0 0 0 7 23 2 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 24 43 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 67463184 > 0.8 > 1 6 10 13 17 11 7 16 9 14 5 4 18 8 15 3 2 12 > 30 1 -0.56 10 0.15 11 0.14 12 0.28 13 0.28 14 -0.2 15 0.05 16 -0.14 17 0.05 18 0.38 19 0.18 2 -0.84 20 -0.15 21 0.16 22 0.37 23 0.41 24 -0.15 3 0.51 35 0.15 36 0.06 4 -0.57 40 0.15 41 0.15 43 0.15 44 0.4 5 -0.65 6 -0.87 7 -0.62 8 0.37 9 0.37 > 5.2 > 11 1 1 acceptor 1 2 cation 1 5 acceptor 1 6 donor 3 22 25 26 hydrophobe 3 3 4 11 cation 3 6 7 23 cation 5 3 4 11 14 15 rings 6 1 2 8 9 12 13 rings 6 3 5 10 11 16 18 rings 6 7 17 20 21 23 24 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0405681000000001 > 74.7106 > 55.962 > 10 15 18411694422799085456 10906281 52 18264513748975823497 11135926 11 18411415090921612199 11315181 36 18113341911667085617 11646440 116 18060705000395944936 11963148 33 18410291441499368415 12035758 1 18059296560101642987 12107698 1 16587740932562664388 12166972 35 17603308180479215468 12236239 1 17967534584176017652 12596602 18 17821727256358460720 12838862 33 18341880880416884677 12916748 109 18342463625494576812 13140716 1 18199187480992376603 13533116 47 16588296164860638408 13540713 4 18053674581535252159 13862211 1 18411983598414741751 13914758 101 16588017974843085093 14251764 18 17822012034491777124 14790565 3 18341345473930957685 15048467 5 13830134983442198113 15849732 13 18261111876926166030 15927050 60 17693944402769556613 16994733 274 15339122320682602874 21150785 3 12247679374646212771 21267235 1 18335426764051408996 21781055 127 17916051021947960980 21792934 111 18412541029182707209 22149856 69 18199773396320695939 22224240 67 18060418027971793207 23198884 109 15482673480883926271 23402539 116 18272083928680965919 23559900 14 18335136518387950745 23622692 88 18260827103514707838 3178227 256 18340779212335529953 335352 9 18411981390532481124 3383291 50 18408887360354058474 34797466 226 17918001598926358932 350125 39 18409729569112395508 3545911 37 18342457028741340654 4098825 35 14836137507005225884 4325135 7 18040155115451230943 4340502 62 18131070429307216702 469060 322 18199768993420347497 474229 33 18411703179646557999 5104073 3 18198064685629458346 59682541 35 18341612663181200051 59755656 215 18340496572980246134 > 499.31 18.81 2.01 1.08 12.67 0.27 -0.19 -0.24 -5.88 -1.79 0.17 1.05 0 0.36 > 1079.848 > 273.9 > 2 5 10 $$$$