1017823 -OEChem-04232411313D 47 48 0 0 0 0 0 0 0999 V2000 -0.5613 -1.3356 0.1629 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1865 -0.0895 -0.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8608 2.4250 0.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4345 -1.8647 0.9473 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 3.4265 -0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5139 -0.4924 -0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.6795 0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8608 -0.3533 -0.1062 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5203 -0.5882 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8972 -0.6525 1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4354 0.3803 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5737 -1.9762 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5276 1.0418 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 -0.2610 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 1.1826 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -0.8297 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 -0.0324 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 2.1808 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5911 2.4298 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 -1.6436 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 -1.6771 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 3.6338 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7464 -2.7234 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9746 3.4327 0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0352 -2.1465 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8399 -0.7875 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5852 0.2580 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9837 -0.7487 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4709 -1.5001 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1365 0.4652 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3621 1.3882 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4828 0.0637 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1421 -2.7742 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6133 -2.2735 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0488 -1.9861 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 3.1082 0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 2.3497 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3319 2.0096 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 0.4338 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0869 4.4491 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 3.8785 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5014 -3.7724 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 4.3393 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8643 3.1659 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 2.6078 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9873 -2.6572 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5046 0.0597 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 16 2 0 0 0 0 5 19 2 0 0 0 0 6 21 1 0 0 0 0 6 26 1 0 0 0 0 7 20 2 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 1017823 > 1 > 2 25 29 15 11 24 16 20 32 27 31 23 14 9 10 7 18 22 19 21 34 12 6 17 28 30 13 5 4 26 33 8 3 1 > 26 1 -0.08 13 -0.18 14 -0.05 15 -0.09 16 0.81 17 0.1 18 0.18 19 0.81 2 -0.43 20 0.71 21 0.05 22 0.28 23 -0.15 25 -0.15 26 -0.01 3 -0.43 39 0.37 4 -0.57 42 0.15 46 0.15 47 0.15 5 -0.57 6 -0.28 7 -0.57 8 -0.49 9 0.28 > 9 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 4 9 10 11 12 hydrophobe 5 1 13 14 15 17 rings 5 6 21 23 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 000F87DF00000002 > 62.2182 > 40.597 > 10411042 1 18410293583932388782 1100329 8 18339361967206413886 11265709 11 18410296878462455163 12107183 9 18199198300136588001 12166972 35 17822017471704499262 12516196 113 18411138017532050802 12645989 146 18270404880701806822 12717326 120 16228310736462602227 12788726 201 18043245747699567779 13140716 1 18266751349121732891 13533116 47 18272369823379880208 13862211 1 18410573959403447998 14068700 675 18201716237012804345 14784336 7 17772750708915681105 14787075 74 18187373086612391314 14840074 17 18131630067102511223 15081414 286 18262804094025614917 15927050 60 17909550898193406710 16087824 20 18120654622962396357 167882 2 18264773340318967396 17492 89 18122343738762277855 17980427 23 17846228704810347113 1813 80 18200888278771209022 18222031 100 18412538795435417498 20028762 73 18131066056461408143 20612939 158 18411980299879721837 20642791 35 18408317804513556170 20721686 56 18336828688711134664 21049683 271 18261404372562455700 21236236 1 18267586814955248289 21267235 1 18338244773477634254 21279426 13 18334005086974668253 22182313 1 18115568440041154645 23352939 185 18342462517329828168 23402539 116 18340484474468634695 23559900 14 18409161147607691185 24771293 8 18273208729709163872 24771750 20 17899997202482839892 249999 5 18270395135257098576 25147074 1 18270137754751577633 283562 15 18191308169850476106 3004659 81 17895196576129512582 314194 84 18409736153107538083 329604 57 18334019363271691838 335352 9 18409446948122825845 3421961 26 18411419540038089032 350125 39 18411141324651626441 4093350 32 17131563824983826996 5104073 3 18269570476061498555 5283173 99 17823974541776350757 532947 4 18337952423274049336 59755656 215 18338519776054869460 67856867 119 18272369819221582017 8863177 126 17823997808242506115 9709674 26 18189898798255496955 > 498.72 14.66 4.08 0.82 6.59 3.72 -0.07 -9.25 0.84 -5.61 -0.09 0.79 0.01 0.81 > 1046.381 > 285 > 2 5 10 $$$$