99600 -OEChem-04232419123D 46 48 0 0 0 0 0 0 0999 V2000 -0.4078 0.7948 0.1569 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 2.5143 0.1202 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 0.1544 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 -0.3076 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4316 -1.4002 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -0.3847 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 -0.7933 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2913 1.5245 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 0.4502 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9487 -0.5945 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5057 -0.2330 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6466 0.9717 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6267 1.9216 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0674 2.0932 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2935 -2.3295 -1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -2.2407 1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6825 1.2684 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2803 -0.7191 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0321 0.9300 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6299 -1.0575 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6474 -0.6337 1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1696 -1.9291 -0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3517 -1.0851 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4748 -0.7366 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3934 -0.8811 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -1.8497 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4652 0.1753 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6741 1.3087 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 2.9774 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7262 2.8556 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3949 -2.9531 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1584 -2.9977 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2383 -1.7482 -2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6569 -1.5954 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4041 -2.9082 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6478 -2.8605 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3445 2.1698 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6378 -1.3836 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7000 1.5807 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9782 -1.9664 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2512 -1.4304 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7221 -0.8074 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5181 0.3167 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6970 -1.9106 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2395 -2.1163 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7538 -2.7771 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 25 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 26 1 0 0 0 0 8 13 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 27 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 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 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 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 > 99600 > 0.6 > 1 6 4 5 7 2 8 10 9 11 3 > 26 1 -0.52 10 0.14 11 -0.14 12 -0.15 13 -0.15 14 0.44 17 -0.15 18 -0.15 19 -0.15 2 -0.63 20 -0.15 26 0.15 28 0.15 29 0.15 3 -0.14 30 0.06 37 0.15 38 0.15 39 0.15 4 0.51 40 0.15 5 0.14 6 -0.14 7 -0.15 8 0.18 9 0.1 > 3.4 > 6 3 1 2 14 cation 3 10 21 22 hydrophobe 3 5 15 16 hydrophobe 6 1 2 3 4 8 14 rings 6 3 6 7 8 12 13 rings 6 9 11 17 18 19 20 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001851000000001 > 69.6329 > 30.474 > 10411042 1 18338798897911091512 10673678 19 17316500675927970836 11089746 13 12251899317448237567 12107183 9 18127985113732923785 12166972 35 18114186332260104692 12236239 1 17775289395702102809 12516196 113 18343299279785239096 12596602 18 16845290579060162299 12616971 3 17918268770854488693 12760667 363 18411140221187474811 13073987 5 18413952784405420736 13533116 47 18272653475899468888 13668630 136 17989494021705541710 13685833 64 18410857650661904538 13782708 43 18186516605514004099 13862211 1 18409444752782997370 13955234 65 18269833289004978856 14123256 34 18341338799176993166 1420 363 17894633673494064987 14341114 176 18336270119408330401 14347332 77 18409726227632750133 14931854 50 17822858572393656386 15183329 4 18260263010609459531 15188451 53 16056300835363113909 15196674 1 18409165502187908732 17492 89 18196089937831113358 17844677 252 18335706022245220396 18222031 100 18343303648136101178 193927 3 18270690770724600838 19784866 240 18342464724795305281 1979834 28 17489590030993574086 200 152 18202282533067762233 20028762 73 18273211980752364086 20403669 9 18411141303472033318 20645477 70 18411136935658760518 21033650 10 16371283307854130925 21130935 74 18202283636721681907 21150785 3 16660655063401717462 21267235 1 18410863135546027562 21279426 13 18335415717026713437 21682296 61 18342464703225900239 21781051 124 17096107882260803099 220451 1 18059299867542965269 221357 26 18334292071993330381 2215653 11 18333726944802499039 22393880 68 18114170891894613437 2303208 19 17676777556279300051 23081809 10 17846781845179614369 23522609 53 18195559015211928673 23559900 14 18114741654878881809 23569914 152 17396941732489544151 23569943 247 18262233318779126203 239999 70 18407760344319454314 2838139 119 7925638782445323095 2871803 45 18113897165165472888 29717793 49 18409729560247771181 3004659 81 18187083932392242002 314194 84 18342739654088947499 328310 630 7853583426607855871 3472631 163 11819286559152831890 34797466 226 16660652898331856205 4073 2 18042127733241741818 4214541 1 18408321060531568789 46194498 28 17530965834225058676 465052 167 18273217491252602118 5104073 3 18271803484871355680 5281201 14 18113337518179370876 5718773 13 18336540513533422122 59682541 35 18271792533611663986 59755656 215 18040151803720826755 8863177 126 18114474469105735611 960060 61 17240771649281696406 9709674 26 18188213233232623435 > 442.79 16.63 2.41 0.96 9.84 0.17 0.04 -11.11 0.72 -2.65 0.21 0.14 -0.44 0.14 > 945.313 > 242 > 2 5 10 $$$$