69219226 -OEChem-05062417363D 48 49 0 0 0 0 0 0 0999 V2000 1.2917 0.7336 -1.1551 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5353 -1.4632 2.4669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4679 2.4634 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 -1.2375 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 1.0785 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4794 -0.7006 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1111 0.5914 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 2.5669 1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1269 3.3463 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6314 3.1605 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 0.2738 -0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6376 -1.6056 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7360 -2.4960 1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7524 -0.2294 0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -1.5052 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 -1.0182 -1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 0.0398 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 -0.3662 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4587 -0.2538 -1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5103 -1.0658 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 -0.9534 -1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5852 -1.3595 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8218 1.1916 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 2.3500 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 1.8886 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8818 3.5831 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9442 3.3197 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7869 3.0388 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0157 4.3931 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 2.6483 1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 3.2664 0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3451 4.1830 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1397 -2.4026 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7273 -0.7390 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6506 -1.9586 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1715 -2.2757 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2186 -3.3112 0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7185 -2.8796 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9410 0.6817 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3032 0.0508 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7338 -0.6635 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8443 -2.5136 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 -1.6547 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 -0.1555 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4435 0.0599 -2.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 -1.1821 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 -1.9044 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7134 -1.1767 2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 20 1 0 0 0 0 2 48 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 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 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 M END > 69219226 > 0.6 > 1 16 11 25 13 7 24 4 17 23 26 20 10 12 15 19 21 9 22 14 3 5 8 6 2 18 > 24 1 -0.17 11 0.08 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 -0.15 22 -0.15 23 0.15 3 0.14 4 0.14 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.45 5 -0.14 6 -0.14 7 -0.15 > 4 > 6 1 1 acceptor 1 2 donor 4 3 8 9 10 hydrophobe 4 4 12 13 14 hydrophobe 6 17 18 19 20 21 22 rings 6 5 6 7 11 15 16 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0420339A00000001 > 92.6221 > 30.446 > 10382601 240 17982721171865363160 11265709 11 18410017636805688277 11578080 2 17969199236165000884 11646440 116 17917162615645762961 11796584 16 18040155128099464023 12160290 23 18054216644519757772 12236239 1 18114190696495055262 12363563 72 18412830217561569423 12403259 118 12607410961940784783 12553582 1 18411136956727889303 12633257 1 16701727311815398894 12714826 92 18260821588249185653 12788726 201 18335712602245387626 12824470 246 17968089790166267162 13009979 54 17971182639546156402 13052359 8 18193277391076391493 13134695 92 18199185273237028309 13140716 1 18200326510635582793 133893 2 17764841964599861885 14022347 108 18267606704490224406 14178342 30 18120928409350820434 14251757 17 14923950054586394619 14420673 8 17549265831455472046 14787075 74 18118409677229940012 15042514 8 18195819470011414204 15295992 7 16699757944713362000 15375462 189 18260271875221563291 15420108 30 17056383750660994796 15475509 35 17751652172233356571 15885798 251 18413390942637295007 16752209 62 18337945688781205630 17349148 13 17488465346631034943 1813 80 18413108389528815253 18222031 100 18202280350981815567 19078846 21 18412552032761721065 200 152 17385726876719834734 20028762 73 17773599519482968975 20291156 8 18334859432777807950 20510252 161 18272655593492204452 20600515 1 18271542973376341085 21033648 29 17203610367802059291 21250096 35 18334855043353159243 21475661 188 15338569219236709195 2297311 6 18130241376001363542 23366157 5 18047472519774061709 23402539 116 18202565060174258823 23419403 2 15547908682728569957 23503958 8 18194397793541029546 23557571 272 18057898956215992532 23559900 14 17679018446986965927 23845131 108 17049666426232061329 312423 11 18261686882995069028 314173 85 18343584044532779631 33382 64 16950577609528934339 3411729 13 17986108749857840432 345986 75 18188477000275619859 38570 142 14044886218156312578 4990 188 14273732971270109375 5104073 3 17913507989377270483 7097593 13 18053097621203461847 7970288 3 18410293627073148238 81228 2 18126307267256858357 8863177 126 17827090794697208379 90316 7 18340488876546232369 > 441.01 8.92 3.21 1.58 0.61 3.29 0.42 -7.8 1.3 -1.63 0.57 1.01 -0.34 -0.63 > 933.647 > 249.4 > 2 5 10 $$$$