5283627 -OEChem-11272403333D 70 73 0 1 0 0 0 0 0999 V2000 1.8200 3.0868 0.5626 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5718 -0.5799 0.9626 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1228 0.7619 0.6286 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0502 -0.1355 0.8598 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6539 0.6689 0.7046 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1456 -0.4336 -0.2829 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1435 -1.6094 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 1.7594 1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0653 1.2350 1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 -1.7740 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7121 -0.5780 -0.2492 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0920 -1.0987 1.4105 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2503 -1.1191 2.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 1.9894 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 0.8031 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 -1.5306 -1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2076 -1.1386 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5346 -0.5754 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7124 1.9561 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9679 -2.4606 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 -1.5803 -1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6897 0.8494 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9734 -0.2461 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3194 -0.2259 -1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3869 0.3383 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8534 0.6021 -1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8139 -0.6562 -2.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9840 1.6914 -2.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1249 1.0426 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2542 0.0430 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9525 0.4404 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 -0.0766 -1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 -1.3020 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 -2.6046 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 2.7757 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 1.7935 2.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3934 1.1602 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7469 1.9254 1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 -2.2917 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6241 -2.4415 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9399 -1.2536 2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 -2.1051 2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 -1.2350 2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6223 -0.4614 3.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7134 -1.2072 -2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8199 -2.5540 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3016 -1.1669 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8731 -0.5317 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 -2.1630 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2314 -1.3120 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6551 0.3249 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1787 2.9211 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8112 -2.3707 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8861 -3.0448 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 -3.0717 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 -2.0288 -2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1502 -2.2281 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2041 1.8069 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2763 0.4752 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9089 -1.1613 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.1207 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4356 1.2692 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0896 -0.3594 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8880 0.9643 -1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7924 -0.9840 -2.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3015 -0.4647 -3.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3477 -1.4807 -2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9599 1.3539 -2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4052 1.9940 -3.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9437 2.5827 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 29 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 19 1 0 0 0 0 15 19 2 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 23 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 24 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 24 2 0 0 0 0 22 58 1 0 0 0 0 23 25 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 M END > 5283627 > 0.8 > 1 5 3 4 2 > 12 1 -0.57 11 0.14 14 0.49 15 -0.14 19 -0.14 21 0.14 22 -0.15 24 -0.29 5 0.06 52 0.15 58 0.15 61 0.15 > 6.4 > 8 1 1 acceptor 1 20 hydrophobe 3 26 27 28 hydrophobe 5 12 18 23 25 26 hydrophobe 5 2 3 4 8 9 rings 6 11 15 16 21 22 24 rings 6 2 3 5 6 7 10 rings 6 5 6 11 14 15 19 rings > 28 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 00509F2B00000001 > 83.3927 > 40.695 > 10 15 10087634871424615038 10554248 39 16806424973660026851 10693767 8 18060136492728774310 10763959 59 17967820478342189092 11963148 33 14476965536686228060 12011746 2 18337403698795527290 12236239 1 16988854864570831472 12403259 415 17895201047015933489 12838862 33 18342454885948617172 13540713 4 18194403527174254939 13690498 29 18191308380874287283 13782708 43 14692576493937590988 13944108 23 17323212846676257269 13947930 73 13901329534616262437 14068700 675 16988564576242127944 14347329 18 17385715864666709909 14415361 349 17203343204104480422 14931854 50 18261970574264854358 15183329 4 18410292489391020033 15188451 53 14476958982966637413 15196674 1 18270983266808997784 15238133 3 15357977897400942028 16994733 274 16009323122956058396 17349148 13 17345772840316838802 17913733 40 11097851887397281317 18222031 100 18131634469844370170 200 152 17846513520743944170 20028762 73 16988565680165112294 20775438 99 16912243231321383607 21033648 29 17458906049590057744 21033650 10 17313108579365633937 21267235 1 18199212679597183338 21279426 13 18409454716700682403 21424621 283 16008750199718997897 21521239 73 18060134353760583815 21637258 2 15554445184940081929 21756936 100 14851608799908129627 21781055 127 13406798814463821974 21859007 373 18115009883944986132 22122407 14 13984958311393421981 221357 26 18412266120757142364 2215653 11 18413675716180537418 22393880 68 18335420222547692243 23522609 53 16628870411146261016 23559900 14 18341901843513953504 23569914 152 17617648865811272887 24771293 8 17917709124105958528 2838139 119 17821997680647809525 3004659 81 18410581707850835282 312425 54 11095621004369467479 335352 9 18270698522523391786 3882209 13 17542491748263295058 4015057 19 18130229362877700881 4058900 60 17022903402614772203 439807 62 17417805215108885959 474113 269 18115861903189667906 50009960 94 11670336866544489005 5104073 3 10881978254045337428 59682541 52 18339916039857547559 59755656 215 18333449824437323445 > 570.36 16.71 2.31 2.13 14.12 0.54 0.62 1.75 14.42 -0.62 -0.3 2.28 0.01 1.94 > 1194.648 > 321.5 > 2 5 10 $$$$