66900090 -OEChem-04242423313D 48 49 0 0 0 0 0 0 0999 V2000 -5.1410 0.5092 -0.3735 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 -1.9640 1.1286 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -1.6103 -0.3817 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3932 2.6232 0.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8174 2.5437 1.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4461 0.8739 -2.3494 O 0 5 0 0 0 0 0 0 0 0 0 0 7.5186 0.6941 -0.4425 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9737 0.2613 0.1319 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4966 0.5147 -1.1483 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.4173 -0.0161 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3853 1.1601 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8730 -0.9897 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2821 -0.7259 -2.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 -0.2876 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1310 -0.4056 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6206 0.5293 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 -1.6678 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 -1.4145 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 -0.0342 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2693 -2.2313 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7706 1.9750 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.3496 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 -0.9414 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2809 -1.1399 1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3626 -0.1139 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2155 -0.3234 -1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3953 -0.5221 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3725 4.0529 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3925 0.8354 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4480 1.6999 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0348 1.8846 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9480 -1.1869 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6919 -0.5769 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3927 -1.9708 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2708 -0.8986 -2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8063 -1.7085 -2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7010 -0.1206 -2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0579 1.2705 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3003 -2.3683 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4627 0.5931 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 -3.3070 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2289 -1.1124 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3111 -1.4559 2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1559 -0.0228 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2713 -0.3752 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 4.4219 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 4.3748 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3594 4.4560 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 15 2 0 0 0 0 4 21 1 0 0 0 0 4 28 1 0 0 0 0 5 21 2 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 38 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 20 2 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 27 2 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M CHG 2 6 -1 9 1 M END > 66900090 > 1 > 1 37 52 54 63 48 24 61 21 22 58 43 40 26 55 20 9 29 53 47 38 7 62 10 23 50 11 25 64 13 17 59 33 32 12 36 2 46 27 6 30 65 35 16 8 31 60 4 66 51 34 3 5 28 49 44 42 15 19 14 41 56 57 39 18 45 67 > 33 1 -0.43 10 0.28 14 0.12 15 0.78 16 0.09 17 -0.15 18 0.08 19 -0.15 2 -0.17 20 -0.15 21 0.63 22 0.08 23 -0.15 24 -0.15 25 0.13 26 -0.15 27 -0.15 28 0.28 3 -0.57 38 0.37 39 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.52 7 -0.52 8 -0.55 9 0.91 > 9 > 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 donor 4 10 11 12 13 hydrophobe 6 14 16 17 18 19 20 rings 6 22 23 24 25 26 27 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 03FCD07A00000001 > 104.4172 > 50.829 > 10670039 82 18337124363308752692 10906281 52 18338526231622486395 11607047 74 16411508069906252257 117089 54 12318366939117071860 12166972 35 17822569417919812214 12236239 1 18040150699650435547 12293681 160 18334580148382027474 12788726 201 18411704249209427072 13533116 47 18337947892759435106 13673619 4 15698000717260455842 13782708 43 16916516843987409470 13899415 154 18411981368915102801 13911987 19 18335424564632995115 14415361 349 17131539618490177719 14767858 380 18408884035827084319 14931854 50 18335995211684594268 15048467 5 17749388161363177351 15183329 4 18409446982029039205 15475509 8 17988374671787011041 15849732 13 17418367013504305493 16994733 274 16225760813951386565 17492 54 18335144189251821466 17913733 40 10953730093861814009 18681886 176 18130493224362530123 19319366 153 17968084292598566875 20157964 124 17240763961121685002 2026 5 16915398602434985422 20567600 75 15267342886481060937 20642791 239 18261681479441212960 20642791 35 18341323482991059688 21033648 29 14274029865928160982 21049683 271 18260550056813270621 21150785 3 18261111894106262191 21267235 1 18272929462868096655 21285901 2 17917434163971805446 21298829 104 17822295664740698436 21304303 64 17240485831359612895 21403212 168 10665220475699660753 21641784 216 18189059707131720469 21814621 53 15358257061969915305 22224240 67 11097856306875943693 23559900 14 18270956976523174265 23576562 1 18267577091455155199 24771293 8 18130491028858925344 24771750 20 18047482406593631085 2838139 119 16153706552729082623 3009799 131 18410011043919950221 3178227 256 18409455791444989123 335352 9 18342167857652890061 3472631 163 18114471145138560894 34797466 226 16988838406393219058 3633792 109 17676766471021761506 4149490 64 17022621944565223643 4340502 62 15864070936313779699 46194498 28 16845566531294324096 465052 167 12391508715210467090 5207 217 18261114083964563778 5385378 56 10665495289361807053 5486654 2 18411980260534471986 7237137 82 18337665301096333221 > 525.18 18.86 2.67 1.46 5.8 2.93 0.66 -0.43 10.64 0.2 -1.04 -1.03 0.06 -1.21 > 1118.938 > 292.9 > 2 5 10 $$$$