16061343 -OEChem-12282220403D 77 80 0 1 0 0 0 0 0999 V2000 7.8187 0.8402 0.5733 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 0.0410 -0.9171 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2525 -1.0713 -0.1410 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7703 -1.0489 -0.3574 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3196 0.3327 0.1170 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8853 0.4334 -0.0167 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9415 -0.3069 -0.5224 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0186 1.3931 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 1.5170 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 -2.3336 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -0.7800 0.7266 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4564 -2.1954 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 -1.8504 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9735 -2.1341 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3899 1.7516 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2936 -0.0268 -2.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0451 0.3668 -1.3253 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3084 0.4593 -1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0620 -0.7827 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7244 1.6538 1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4280 -0.1175 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6356 0.6030 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9061 1.8902 -1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6728 0.1257 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0637 -0.3443 1.1456 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2501 0.2070 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1877 -0.0312 2.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6002 -0.3272 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3012 1.7353 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 -0.9072 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 -1.1848 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 0.3932 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0432 -0.0345 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2516 1.5166 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 2.2422 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7991 1.6075 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8518 2.4606 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1887 -2.7666 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4311 -3.1042 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 -0.6809 1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 -3.1612 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1834 -2.1621 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6012 -2.2708 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4048 -2.1983 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2615 -2.3376 -0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4126 -2.9371 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4587 2.5478 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 2.1119 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 0.8173 -2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7588 0.0036 -2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.9411 -2.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 0.0868 -2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 1.3191 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3931 0.5456 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 -0.4397 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3927 -1.1573 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4818 -1.4324 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2310 2.6249 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5571 1.3964 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5555 -1.1842 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1818 0.4038 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8511 2.3710 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 2.2725 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6629 2.2326 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5438 1.1889 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9332 -0.4164 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0835 -1.4390 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1406 -0.1706 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0975 -0.4622 3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1943 1.0466 2.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3441 -0.4590 3.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5779 -1.4175 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3937 -0.0745 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8816 0.1016 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3868 2.1521 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4485 2.1842 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1331 2.0584 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 20 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 22 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 22 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 24 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 25 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 67 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 M END > 16061343 > 0.8 > 2 3 1 5 4 7 6 > 4 1 -0.57 19 0.06 20 0.06 22 0.45 > 7 > 9 1 1 acceptor 1 23 hydrophobe 1 27 hydrophobe 3 26 28 29 hydrophobe 5 17 21 24 25 26 hydrophobe 5 2 3 7 10 13 rings 6 2 3 4 5 8 9 rings 6 4 5 6 11 12 14 rings 6 6 11 15 19 20 22 rings > 29 > 9 > 0 > 0 > 0 > 0 > 1 > 3 > 00F5139F00000002 > 100.0797 > 45.779 > 10 15 18260546731669423745 106641 1 18410294731564558171 10670039 82 14333136247756656219 10693767 8 8502386515837166352 11456790 92 18341322315260966152 11578080 2 17630028593571596498 11646440 116 18409729569186371864 12035758 1 18114179760965039570 12236239 1 17703784833994868878 12596602 18 17988643029612229907 12788726 201 17274820216978990664 13140716 1 18192427700368265364 13540713 4 18044650893800965231 13540713 5 17974854183179151159 13668630 136 7853853897350476313 13673619 4 14779263129122582095 13782708 43 15357693093539493553 13914758 101 15267350604473910166 14251764 18 18130783482051164039 14849402 71 18130785715724945385 15183329 4 10592046851985349343 15188451 53 15213016050901001707 15301273 46 17894909607609587719 15461852 350 16486965220779410757 15475509 35 16878493515764590066 1577012 14 17846771910735831191 15840311 113 18131070458612527049 18608769 82 18186521038020454554 20105231 36 18333454219091616306 21130935 74 18342172280314703035 21150785 3 11167942467648345713 21267235 1 18261956250422419046 21424621 283 16343709815835460499 21623969 137 18187366519116785507 21637258 2 14634866466006867251 21781051 124 17677065589645178410 21792934 111 18114457882237177333 22122407 14 17489032668270002089 22149856 69 18261969440230055417 22224240 67 18411699894450458411 22956985 138 14347732174304668304 23559900 14 18341599465880932944 23576562 1 12319152067084564825 249057 3 10303807691971538848 2838139 119 15554444094261235929 3004659 81 10447925066201494735 3009799 131 10807935959634982111 3178227 256 18334293184801329888 3383291 50 17095818689654863587 3633792 109 14548473409649449916 4093350 32 17346883325570310094 4325135 7 11241967079266516153 4340502 62 18259983773411216138 465052 167 16732985340617995684 5104073 3 18115861902091856945 5283156 175 12829204465012602203 5385378 56 18343022160058769526 59682541 35 18186802512738527185 5969126 39 11169902897187307295 > 590.94 21.01 2.01 1.61 18.57 0.44 0.03 -5.25 11.77 -1.32 -0.03 1.31 -0.22 0.67 > 1220.569 > 338.1 > 2 5 10 $$$$