1316101 -OEChem-04242400363D 54 56 0 0 0 0 0 0 0999 V2000 1.8993 3.2381 0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6515 -1.2713 -0.3484 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3347 1.5258 0.1757 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3937 0.5693 0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 0.1074 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 2.4212 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 -0.2850 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0423 1.9280 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0701 -1.5656 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 2.0510 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7056 0.1104 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 -0.6268 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 1.1241 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3172 -0.8552 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -2.7771 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5664 -2.1930 1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3972 -0.0139 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 -0.3625 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 0.8635 -1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2796 0.5147 1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2177 -0.8409 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5808 0.5760 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5314 -1.3010 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8944 0.1159 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3698 -0.8225 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0724 -2.2305 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 -0.5254 0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 -0.0577 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5394 3.4295 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 2.4788 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 -1.3381 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 -0.1907 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 2.6251 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8519 1.9330 -1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6141 0.0050 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1230 -0.4885 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1739 -1.5364 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4851 -2.4610 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5575 -3.4825 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -3.3210 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7779 -2.7814 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9072 -1.4223 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4132 -2.8695 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 -0.2018 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7227 -0.8112 2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9199 1.3361 -1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8502 0.7147 2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5954 -1.2253 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2399 1.2984 -1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8367 -2.0276 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5422 0.4900 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0490 -1.8156 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5010 -3.1615 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1164 -2.4762 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 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 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > 1316101 > 0.8 > 1 33 9 8 24 31 15 14 18 17 34 11 25 26 12 35 13 21 20 5 23 19 22 28 6 3 2 10 27 7 32 30 29 4 16 > 31 1 -0.57 10 0.54 11 0.1 12 -0.14 13 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.28 3 -0.66 4 -0.84 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.3 50 0.15 51 0.15 6 0.3 7 0.37 8 0.37 9 0.14 > 6.2 > 7 1 1 acceptor 1 2 acceptor 1 4 cation 4 9 14 15 16 hydrophobe 6 11 21 22 23 24 25 rings 6 12 13 17 18 19 20 rings 6 3 4 5 6 7 8 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0014150500000001 > 105.3541 > 35.522 > 10 15 11455885880034419159 10280341 67 11387241196567008990 10670039 82 16515396344630867565 10753850 27 18413387627059673072 117089 54 18055361241132026550 12166972 35 18040438793145226596 12403259 118 11815596619246324704 125118 31 10519714392656893067 12516196 113 18341891884007123928 12616971 3 17703504502239309309 12623949 98 17416695653162665830 12633257 1 15625928842867737852 12760667 363 18341896273073290785 13533116 47 18059291066807193296 1361 4 18122623031752975943 13668630 136 18335138682914136031 13673619 4 18333450945608839237 13685833 64 18343301461892096552 13782708 43 18262514914219946871 13862211 1 18413108368412687575 13955234 65 18057881553383926272 14123256 34 18411983554853021983 14216079 64 18413107256090348695 14251757 52 10087646992054679887 14347332 77 18335984164553967868 14565420 104 10879995748512377908 14931854 50 17822294531428643914 15183329 4 16877659045919308981 15188451 53 17704353264632469593 15510800 12 18272100378358775966 15519825 34 15123206876340379959 15575132 122 13262660531906008735 17134984 74 17894348878645317570 1768 124 17703790310353011094 1979834 28 16917076546554879054 20028762 73 18131351920688700455 20105231 36 17168151161562857347 2026 5 18410853240222024407 21033650 10 16660640701321561589 21130935 74 18197781210269015595 21150785 3 14418136227519371011 21267235 1 18409450302133542081 21279426 13 18261381244532935453 21344244 78 16630528444737540728 21365058 113 17822294621617903917 21585482 111 9294748492441863523 21585482 310 18412553115009616815 21585483 132 17461428136814445658 21682296 61 18411140247284390899 21781051 124 18041006180317089163 22224240 67 10952051152544011957 2303208 19 18041563650202827249 23522609 53 18122378789178321961 23559900 14 18113899407028014673 23569943 247 18336265652927758259 24771293 8 10231755591909075939 270888 7 8934990469765431212 2748736 6 8646765582255239974 2838139 119 8142077629477853386 29717793 49 18113902637375781828 3004659 81 17894909637685090184 312425 54 14836405834860379525 3383291 50 18410853265590759059 3472631 163 10881693403229119560 34797466 226 17023466477323029549 3504750 166 17775282756120539221 4340502 62 14189577433685655404 439807 62 18259988167073030603 4403749 210 10087632711969000149 46194498 28 17967249819481602060 465052 167 18342460365123970772 484989 97 17968951901524343947 504579 68 16008745818910722435 5104073 3 16342847897524618143 543368 44 11530480026439773919 5718773 13 18411698768425202430 59682541 52 14634862012653140378 59755656 215 18259983751720459283 636775 8 18340495491413183598 6438161 24 18186794781992651098 7808743 9 9078817581568817116 7970288 3 18413107238784022014 9962374 69 18200303450270147439 > 513.37 22.24 2.66 1.17 14.88 0.52 0.04 -20.48 2.1 -1.31 -0.25 -0.75 -0.21 1.11 > 1086.733 > 287.9 > 2 5 10 $$$$