3366712 -OEChem-04262415073D 46 48 0 0 0 0 0 0 0999 V2000 2.9651 0.7090 1.1529 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 4.6353 -1.1753 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 3.9245 0.7515 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 -1.1607 -0.5706 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0312 -0.9505 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5408 -0.9832 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5503 -0.0469 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0401 1.3302 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 -1.0456 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 -1.0796 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8172 -1.2710 1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8702 -0.7269 -1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6691 -2.0159 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5997 0.4393 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9725 -0.2697 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4232 -1.3022 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4762 -0.7583 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2796 2.3560 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 -0.1213 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9075 -1.0906 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 0.0711 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8748 -1.8945 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3482 3.6975 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6349 -0.7379 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2306 -1.7085 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3626 -1.1774 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3226 1.6897 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1276 1.2989 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 -2.0737 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3235 -1.4731 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4135 -0.5005 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4587 -1.8287 -1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7572 -2.0274 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2914 -3.0147 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1719 1.2073 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6870 0.4526 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3863 0.7242 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 -1.5276 2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9652 -0.5563 -1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1127 2.0099 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3584 2.5117 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0214 0.8269 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 -2.6557 -1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6928 -0.6054 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9733 -2.3283 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4807 5.4999 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 23 1 0 0 0 0 2 46 1 0 0 0 0 3 23 2 0 0 0 0 4 15 2 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 26 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 3 0 0 0 7 15 1 0 0 0 0 8 18 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 16 2 0 0 0 0 9 17 1 0 0 0 0 10 29 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 12 17 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 23 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 3366712 > 0.8 > 1 19 18 13 21 20 10 26 4 5 24 17 23 25 14 12 2 8 22 7 6 15 16 9 3 11 > 33 1 -0.08 10 -0.18 11 -0.15 12 -0.15 15 0.33 16 -0.15 17 -0.15 18 0.06 19 0.04 2 -0.65 20 0.23 21 -0.15 22 -0.15 23 0.66 24 -0.15 25 -0.15 29 0.15 3 -0.57 30 0.15 31 0.15 38 0.15 39 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.5 5 0.14 6 -0.14 7 -0.09 8 0.14 9 0.03 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 23 anion 3 5 13 14 hydrophobe 5 1 4 15 19 20 rings 6 19 20 21 22 24 25 rings 6 6 9 11 12 16 17 rings > 25 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 00335F3800000001 > 63.1081 > 40.728 > 10 15 10951757565992090054 10366900 7 17458616848821789163 10688039 33 18409730647328359404 10940486 97 17986669474928272055 11578080 2 14780701359236254156 11646440 116 18335147500587483579 12107183 9 15980636632348509210 12166972 35 18129943498565563907 12236239 1 17275106141431465139 12516196 113 18409728482232364431 12788726 201 18115019702112760808 13383665 225 18265918903530603644 13533116 47 15769781221668457366 13540713 4 17985821537674538730 13583140 156 14620226378499441826 13590594 115 18408327683677412865 13673619 4 18131636660641583938 13685833 64 18272653462856713835 14294032 229 18046916969907412220 14347332 77 18265048034149212954 14508225 48 18409167697011331132 14556957 393 18042427788764167716 14840074 17 18060421335085984310 14955137 171 18338519750115805675 15021287 119 18342457093292795135 15081414 286 18338509875675327441 15131766 46 16126376070113514880 15183329 4 16660361480696207143 15198563 99 18263082132643510836 15849732 13 18060418032419702727 16087824 20 18193557771433001829 17357779 13 18341037563018719796 17980427 23 17560817523827773833 18006028 8 18408603673283982390 1813 80 18200328683229294380 18365409 1 18119809102277618877 18681886 176 18270391806778834883 19141452 34 17917425466721468990 19301676 85 16396914861134231382 20238998 120 18413669114742866592 21033648 29 17917415541536844851 21049683 118 8645918876839867188 21236236 1 18271528585125356921 21285901 2 18272940384194431958 21304303 172 18271250434939045857 21365058 113 18187932823925150469 21641784 216 18262818297682748260 23175994 123 18334579074782595155 23557571 272 18336262362802791628 23559900 14 18267298923582682659 23569943 247 18268148652334150067 23845131 108 17478055951680682369 266924 87 18191584147026629794 283562 15 18336266726209983218 3004659 81 17967534588550236102 3103668 31 18188485749647014293 314173 85 18410299107497831946 4073 2 18269834379710549682 4340502 62 13830138290899475406 437815 12 18335419088965963093 5104073 3 18129093421822850858 513202 73 18268719298741546398 5758199 1 8646773309296966527 5969126 39 18340484482942199924 59755656 215 18334013865376546970 6004065 56 18339640169539175987 9971528 1 18341890848450383889 > 501.62 16.34 3.48 1.14 1.55 6.72 -0.07 -12.13 1.14 0.63 0.97 0.1 -0.04 0.85 > 1065.741 > 281 > 2 5 10 $$$$