70588913 -OEChem-05122417323D 50 51 0 1 0 0 0 0 0999 V2000 -5.5539 -0.0881 -0.1279 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2550 -0.9507 -0.6855 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5312 -0.2317 -1.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2195 -2.3296 1.7597 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 3.2042 1.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1561 -2.2773 -0.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4385 -3.2041 1.0536 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5592 -3.3157 -1.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6511 1.2325 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0427 0.8296 -1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0644 1.9834 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2153 -1.5166 0.7436 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4543 2.1314 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 0.7090 -1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 2.5067 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 1.0844 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8225 -0.5432 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2844 2.3738 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2219 -2.6734 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 1.3531 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 1.6834 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 2.1750 0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9395 0.5772 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0320 1.3551 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6166 -2.0709 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1635 -0.1952 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 -0.1970 -1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1505 0.5810 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0250 -1.4440 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6795 -2.7426 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6841 1.7185 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0451 0.3543 -2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2063 -0.9415 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3016 2.5446 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 0.0100 -2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0272 3.2073 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4402 0.6672 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3594 3.3018 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5311 -3.4092 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2193 -2.3240 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -3.1916 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 0.7306 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1169 0.5746 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0402 1.9545 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0662 -0.7936 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0002 0.6304 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8060 -0.7161 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3943 -1.6607 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1230 -2.6925 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8783 -4.0522 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 17 2 0 0 0 0 4 25 1 0 0 0 0 4 49 1 0 0 0 0 5 22 2 0 0 0 0 6 25 2 0 0 0 0 7 30 1 0 0 0 0 7 50 1 0 0 0 0 8 30 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 25 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 18 21 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 23 27 1 0 0 0 0 23 43 1 0 0 0 0 24 28 2 0 0 0 0 24 44 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 70588913 > 1 > 1 32 45 43 14 26 44 51 54 36 7 13 53 30 39 47 56 24 28 27 29 22 58 12 18 9 6 57 35 15 3 33 48 8 2 34 42 55 40 16 37 5 49 50 23 25 20 11 41 21 46 17 31 10 52 38 19 4 > 41 1 -0.43 10 0.42 11 0.03 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.66 18 -0.18 2 -0.36 20 0.09 21 -0.14 22 0.47 23 -0.15 24 -0.15 25 0.66 26 0.08 27 -0.15 28 -0.15 29 0.34 3 -0.57 30 0.66 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.65 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.5 5 -0.57 50 0.5 6 -0.57 7 -0.65 8 -0.57 9 -0.14 > 11 > 13 1 12 anion 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 4 6 25 anion 3 7 8 30 anion 6 20 23 24 26 27 28 rings 6 9 11 13 14 15 16 rings > 30 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 043519F100000001 > 79.1384 > 66.353 > 10258705 36 18334299807346294027 10740516 88 18188220900441019243 10835480 77 8070033272376586229 11386260 185 16009039406011337100 11409948 41 15069166889843932216 11456790 92 16988844973028975723 11578821 258 8718826500783140719 11607047 74 18043537312494207396 11761917 87 18411425029248646443 12013929 94 18342458094574017254 12539747 164 18261961761061262361 12758862 56 18200584814105580072 13627175 4 18187647972845234434 13668630 136 18260543407813532188 13673619 4 18261389005771142829 14028597 1 15625955230946428975 14359421 15 17894627028621262794 14428016 167 18341327881565461527 15183329 4 14273724188832271569 15510794 2 18410004468858224877 15510800 12 18342745087739723758 15684393 108 18261115222779465156 15773216 30 18191592059032343780 16993089 31 18407757032266718863 16994733 274 10519985954738055349 17134984 74 18040148505855362970 17852330 53 15194737697140973854 18335252 98 18264488553849203088 18643901 69 17967249828514316349 19303781 99 18341038662730801788 2026 5 18409165485039948019 20721686 146 9079105679838571690 20982279 24 18187657916254102987 21033648 29 11312058755410669312 21095123 293 10951749908170864026 21130971 5 18408896130471496186 21130990 3 18408889537707064443 21267235 1 18343866631901264877 212700 22 18338791214041311910 21344244 181 18262236724075489091 21424621 283 11239730681960552053 21585482 111 9151165464188838418 21781051 124 18335429014086933415 23569943 247 17975412409375805498 23576562 1 14852466461568940775 24771293 8 10591753281710918049 25025965 108 17988345006480371903 2851757 41 18341055129899742886 3383291 50 18342736334032216119 406291 66 18412262835022329566 4169191 19 11025795375674918087 439807 62 18408044030655793686 4461854 278 17346876746197793830 5283384 27 8935003667983965885 5470011 282 18041281053886549692 5718773 13 18340767053568197896 636775 8 18408611378423585332 9962374 69 17703494593074693276 9980921 7 9727626203443342763 999808 66 18413107281970760093 > 570.43 34 3.85 1.26 3.22 1.91 -0.05 45.28 3.49 -2.63 1.19 0.52 0.11 2.67 > 1204.638 > 317.2 > 2 5 10 $$$$