70702457 -OEChem-04252407223D 52 53 0 1 0 0 0 0 0999 V2000 -2.8454 0.7665 1.5119 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 -0.4635 2.3735 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 0.5382 0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9904 1.4647 -0.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4241 -0.1891 -1.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0593 -0.7291 0.2570 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4722 -0.3822 -0.7231 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2661 0.6531 0.5099 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 -0.9850 0.1294 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2142 -0.8979 -1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 -0.0106 1.0247 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2722 -1.2436 -1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6019 0.0055 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 -0.5324 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8755 -1.8240 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6234 0.5081 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 -2.7323 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9634 0.2868 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 1.7623 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 -3.8877 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0498 2.8864 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4241 2.0344 -1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1257 1.5824 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4027 0.4106 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6681 0.9785 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 -2.0148 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 -1.5749 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 0.1099 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2199 1.0136 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 -2.3237 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 -0.9838 -2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 -2.3949 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7209 -1.4103 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -3.1401 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 -2.1492 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4154 -1.3717 2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1081 -3.5181 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 -4.5149 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 -4.5140 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7119 3.7606 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 2.5692 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 3.2533 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1313 2.7931 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 2.4150 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 1.1248 -2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7028 2.4821 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2793 1.3402 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5397 0.7442 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4184 1.1685 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4937 0.8633 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9099 0.4458 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5335 2.0420 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 36 1 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 16 2 0 0 0 0 5 24 2 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 8 24 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > 70702457 > 1 > 1 47 11 48 34 41 58 32 13 45 63 62 64 18 50 44 67 49 19 25 24 27 9 53 52 12 23 54 38 61 60 55 51 39 20 57 15 17 46 4 26 22 31 21 66 35 30 59 43 7 14 16 33 5 36 56 37 42 2 40 10 8 6 65 29 28 3 > 21 1 -0.08 11 0.46 12 0.18 13 -0.14 14 0.05 15 0.3 16 0.78 18 0.44 19 0.28 2 -0.68 24 0.57 25 0.06 3 -0.43 36 0.4 4 -0.57 49 0.37 5 -0.57 6 -0.66 7 -0.57 8 -0.49 9 0.3 > 8.8 > 9 1 2 acceptor 1 2 donor 1 20 hydrophobe 1 4 acceptor 1 5 acceptor 1 8 donor 4 19 21 22 23 hydrophobe 5 1 7 13 14 18 rings 6 9 10 11 12 13 14 rings > 25 > 0 > 2 > 0 > 0 > 0 > 1 > 5 > 0436D57900000001 > 50.9396 > 45.738 > 10 15 15864074303884565701 10411042 1 17977665308780784522 10554248 39 18058439912459530101 10595046 47 18342455946214396657 10670039 82 17203342077937207808 11961588 58 17775002452804873480 12166972 35 18058445413516200187 12236239 1 18201999932313630911 12633257 1 16660924508069705660 12730499 353 18336274517233269762 12788726 201 17203336585053318513 13533116 47 18412261701198611763 13583140 156 18339933721868601067 14461889 52 17968664933748373715 14739800 52 17560785655185969792 15342168 16 18114749342627534476 1577012 14 18202561766488113525 17980427 23 16661496275601542095 1813 80 17982741775277376958 18335252 114 18343015592795285308 18335252 98 18335707191431081307 20157964 124 18408605850747817107 20554085 129 18058718226535528720 20612939 158 18411141303345348266 20642791 239 17559958894797131593 20771845 65 17987232223788571330 21033648 29 17022901212693276877 21344244 78 18127676163776236602 21781051 124 16988566831606874103 22224240 67 16371004144249859177 23081809 10 18059851745656220775 23522609 53 17774741804921472193 23559900 14 16951145996420568871 25147074 1 17845663542579315107 2838139 119 18409724093219315661 3004659 81 17846500279513127846 3472631 163 18059296594720474244 34797466 226 18186239516141618107 397830 11 17822588195696107547 4073 2 18187370964877734371 4340502 62 17603867814696219851 474 4 18336550529407198988 59755656 215 18408046200073214300 6025842 7 18412263917723795094 70251023 43 18191305966521866234 8272917 22 18408887330615847398 > 479.92 15.64 2.85 1.42 21.81 1.72 0.08 -7.01 -1.93 -7.28 0 0.31 -0.04 -1.25 > 971.968 > 283.7 > 2 5 10 $$$$