73776814 -OEChem-05072407393D 50 53 0 1 0 0 0 0 0999 V2000 -4.4430 1.8587 0.5372 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6352 -0.1573 0.3495 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 0.9988 2.1611 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 0.5394 -1.9972 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1050 -0.4764 -1.8074 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 -1.1717 -3.2620 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 -2.0161 1.5964 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 2.1276 -0.7561 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 3.1657 -0.9461 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 2.8073 -0.5268 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1449 -0.0049 0.8847 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2730 0.3437 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 0.0497 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 1.1207 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7092 -1.0676 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 1.0525 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 1.1662 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 -1.0709 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7915 -1.3122 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2121 0.2098 2.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0946 2.1897 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 1.0564 1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6810 0.2582 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 1.6388 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8220 -1.6233 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 -2.1893 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3691 1.0847 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 -2.8116 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2295 -0.6998 -1.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 -3.3777 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9718 -3.6889 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4587 0.7442 -1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6715 2.1710 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2877 -1.6126 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7711 -1.6344 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2376 1.1709 2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 -0.5610 2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 0.2171 2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8028 2.0643 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 1.1576 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0539 0.5046 2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6604 -0.2472 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1067 1.2562 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3635 -0.3013 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7857 3.9473 -1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0014 3.4018 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3532 -1.9985 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4477 -3.0750 -2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3769 -4.0614 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 -4.6142 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 29 1 0 0 0 0 7 18 2 0 0 0 0 8 16 1 0 0 0 0 8 21 2 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 45 1 0 0 0 0 10 24 1 0 0 0 0 10 46 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 21 1 0 0 0 0 17 24 2 0 0 0 0 19 25 1 0 0 0 0 19 26 2 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 47 1 0 0 0 0 28 31 1 0 0 0 0 28 48 1 0 0 0 0 30 31 2 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 73776814 > 0.8 > 1 2 > 33 1 -0.34 10 -0.5 11 0.42 13 -0.12 14 0.14 15 0.06 16 0.03 17 -0.12 18 0.49 19 -0.14 2 -0.34 21 0.49 24 -0.04 25 -0.14 26 -0.15 27 1.16 28 -0.15 29 1.16 3 -0.34 30 -0.15 31 -0.15 4 -0.34 45 0.4 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.15 6 -0.34 7 -0.57 8 -0.62 9 -0.45 > 4.2 > 9 1 10 donor 1 7 acceptor 1 9 donor 3 12 22 23 hydrophobe 3 8 9 21 cation 5 9 10 17 21 24 rings 6 12 13 14 15 16 18 rings 6 19 25 26 28 30 31 rings 6 8 11 13 16 17 21 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 34 > 0465BEAE00000001 > 117.2211 > 47.517 > 10863032 1 18337959011901489906 10906281 52 17971207928303519441 10948715 1 17704072850243687872 1100329 8 18262804093714053889 11115154 58 17483364776736027127 11578080 2 17558822025675839760 12156800 1 18049196437757402863 12422481 6 17913518936673829851 12553582 1 17975703002109213842 12788726 201 18267281231783994190 131258 38 16737790377855991211 13140716 1 18263925617139100696 133893 2 17050761531085616989 13583140 156 17846500391735860314 14178342 30 18263626490241851490 15131766 46 15431472596597392676 16945 1 18113912545327412769 1813 80 17910688879548211254 19591789 44 18046907082997444874 20691752 17 18194704595891944143 21033648 29 18197763437114700408 21041028 32 17975981182577035083 22149856 69 16547004027482078443 229495 10 16879329143825965923 23227448 37 18409730694562476168 23419403 2 13828698029303929111 34934 24 18260266343546344544 35225 105 17986932142327387627 4340502 62 17845952727560600049 469060 322 16515961574985413434 484985 159 18261096505196632278 6438718 38 18272366511896550878 6669772 16 18198910201856329870 70251023 43 17619335954608727615 7471813 234 17765706215204910215 > 573.51 6.76 3.52 2.03 7.75 0.87 0.54 -1.03 -1.91 -3.8 0.4 -0.46 0.47 -0.66 > 1292.512 > 301.9 > 2 5 10 $$$$