24881952 -OEChem-04252401293D 55 58 0 0 0 0 0 0 0999 V2000 -6.8305 -1.0120 1.5724 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 4.4525 0.6963 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3346 -0.2987 -0.2819 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 0.6414 -0.4948 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4386 -0.4776 -1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9949 -0.2862 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2905 -1.4879 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7002 -0.0180 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3578 0.9133 -0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1513 -0.7136 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 -1.3155 -0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0678 -1.2986 1.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6492 0.3487 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 -1.3397 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9146 1.6063 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8921 2.2926 -0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 -2.1303 -1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 -1.1518 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0675 1.7049 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 2.4690 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8748 -2.5450 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2765 -2.7330 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 -1.7544 1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 -3.1893 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 2.6661 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 3.4303 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 3.5288 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3694 -2.3025 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6598 0.2610 -2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5813 -1.4590 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2573 -1.7021 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6536 -2.3781 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1013 -0.8624 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6778 0.8440 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 -2.3798 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9725 -2.1945 2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6664 -0.4573 2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2944 1.2381 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6389 0.5841 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1254 2.6660 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1935 2.9827 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8184 2.3324 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 -2.2849 -2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 -0.5523 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 1.0552 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 2.3971 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 -3.3445 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7026 -1.6013 2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2425 -3.4379 1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2638 -4.1461 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 2.7456 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5481 4.0993 2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3664 -2.0724 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3107 -2.8083 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3447 -1.3546 0.8193 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 27 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 22 1 0 0 0 0 17 43 1 0 0 0 0 18 23 2 0 0 0 0 18 44 1 0 0 0 0 19 25 1 0 0 0 0 19 45 1 0 0 0 0 20 26 2 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 28 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 24881952 > 0.8 > 1 22 17 14 20 11 16 9 21 10 13 19 8 15 2 4 5 6 12 3 7 18 > 36 1 -0.46 10 -0.2 11 -0.15 12 0.23 13 0.23 14 0.05 15 -0.02 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.19 3 -0.81 35 0.15 4 0.33 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.45 51 0.15 52 0.15 6 -0.18 7 0.27 8 0.27 9 -0.33 > 6.2 > 7 1 28 hydrophobe 1 3 cation 1 4 cation 5 4 6 9 10 11 rings 6 1 3 7 8 12 13 rings 6 14 17 18 21 22 23 rings 6 15 19 20 25 26 27 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017BAB2000000001 > 78.8895 > 35.523 > 10006869 2 18201723951397332889 10074138 170 17401183600534618592 10369192 42 17606968565961664420 10675989 125 18127134289212486080 1100329 8 18123468276299168429 12422481 6 18118659205944608360 12644460 14 18341335586509384823 13140716 1 17979346783595930700 13533116 47 18410016568060295939 13540713 4 18114446908569557541 13540713 5 17915726768907247775 13673619 4 17968102984543586631 13878862 14 18339905071023153437 13899415 154 18411706470002989470 13955234 65 18410572928705567144 14028597 1 17846225513576164008 14114211 68 18044114547107389220 14347424 109 18410865356787814745 14363568 33 18411974785184132680 14739800 52 17203037612453963449 14790565 3 17760931044822177133 14955137 171 18341892953158503454 15238133 3 16988852661780207395 15420108 30 17985826175173965703 15475509 35 17458339724177607411 15475509 84 18271535187091867681 15927050 60 18053380196098034606 16992787 43 18411423947365624644 17686467 74 18191012415105077770 17913733 40 18267867379109028105 17980427 26 17699546337246076636 1813 80 18058736792888169862 19611394 137 18334016082286540906 19841028 212 18263921215700260955 20028762 73 17043172134658381598 21033648 29 17343475861742433515 21049683 271 18260836994861528380 21344244 78 17989207019126773507 21421861 104 18343587355963250636 21796203 349 18268731474973980146 21927370 108 18267868273068952066 22182313 1 17895736466355835429 22440779 20 16830713030313570718 2260408 40 17203333247542456470 22849341 161 18272653415532562546 23559900 14 17749390369266245239 249999 5 18337954605508020688 3178227 256 18337112388513111752 3411729 13 18338519767021374741 350125 39 18410291380941818109 376196 1 16911721040154719192 437795 51 18261684769618152830 5104073 3 18337966662235354787 5385378 56 18339922744227968072 6371380 46 18042119870164002517 6823239 73 17313104168196687715 8863177 126 18040727995517494123 9841814 1 18410857637687520294 9962374 69 18340475738800807287 > 562.84 13.84 4.63 1.45 17.21 4.46 -0.23 -9.93 -4.95 -9.09 -1.16 1.01 -0.22 1.07 > 1201.769 > 319.4 > 2 5 10 $$$$