6538526 -OEChem-04232403353D 43 45 0 0 0 0 0 0 0999 V2000 5.5686 0.4834 -0.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5795 1.6887 0.4004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6361 -2.8318 -0.3888 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 -1.6649 0.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2069 -0.5416 -0.0136 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5096 -2.1924 -0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6152 -0.2033 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 0.1023 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5442 0.8084 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.5164 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3126 0.4454 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0934 1.0489 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0021 1.0343 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5576 -1.1214 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 -1.9120 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2742 0.7033 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7617 0.7934 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3573 1.3602 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9128 -0.7955 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 -1.3104 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3487 0.6588 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6056 0.4578 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 0.7687 -2.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2468 1.4743 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9234 0.2290 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8191 2.1007 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3144 1.7502 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3063 -2.0617 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 1.4492 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3569 -0.1108 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6579 2.3234 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6470 -1.5080 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0866 0.6864 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 -3.1758 -0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -0.1620 -2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 1.5953 -2.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9235 0.9222 -2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1085 0.8258 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3119 1.7135 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7015 2.4063 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3313 -0.7356 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6256 1.0143 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8585 0.2267 2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 10 2 0 0 0 0 3 15 2 0 0 0 0 4 20 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 6 34 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 9 21 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 26 1 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 14 19 2 0 0 0 0 14 28 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 25 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 6538526 > 0.6 > 2 1 6 3 4 5 > 31 1 -0.28 10 0.62 11 -0.14 12 -0.1 13 -0.15 14 -0.15 15 0.69 16 -0.04 17 0.14 18 -0.15 19 -0.15 2 -0.57 20 0.62 21 -0.15 22 -0.04 23 0.18 25 0.18 26 0.15 27 0.15 28 0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.37 4 -0.57 5 -0.24 6 -0.49 7 0.12 8 0.03 9 -0.05 > 3.4 > 9 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 9 16 21 22 rings 6 5 6 8 10 15 20 rings 6 7 11 13 14 18 19 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0063C51E00000002 > 80.4699 > 45.672 > 10 15 17749114391900537673 10670039 82 18263659389454507900 10906281 52 18263099768406143281 11646440 116 18130794481251848225 11796584 16 13758071909211195757 12236239 1 17821726169821262264 12596602 18 15574720213927506481 12616971 3 17458339784322622398 12788726 201 17775007826130792737 12838862 33 18340466916700350721 13140716 1 18196086874949388072 13288520 33 9295288353140471331 13533116 47 18059856109016348782 13685833 64 9367341553121030301 14341114 176 15574714707525823116 15131766 46 15938116602024828078 15196674 1 18410572869030082123 15238133 3 18260550052159204316 1577012 14 17894916269177749772 1601671 61 18334857225054042997 17138139 8 12822994422949203412 21033648 29 18201145658912804560 21150785 3 16056592171489932749 21774942 28 17274828986938439576 21781051 124 18187947087158320154 22224240 67 18410290316364285249 23402539 116 18272080638714813884 23559900 14 18201730587247769492 23569914 152 16478539374659373565 23569943 247 17058109717586856070 2838139 119 18334002904972915973 293599 30 18413107260437784163 3004659 81 18259989275923432652 3009799 131 16845852403520947736 335352 9 18411979183035322244 34797466 226 16774079591848408929 34934 24 18341325660597779842 3545911 37 18410291402083747113 4072396 5 18410284805631256642 4093350 32 17275110475021435375 4325135 7 17822008701112125005 4340502 62 18411979144153711262 5104073 3 18189620445656415283 5385378 56 18339362959470239235 542803 24 17530964704484725917 5486654 2 18412547613161317221 59682541 52 16629977550736012028 59755656 215 18341052930939245270 59755656 520 16950278533454608387 6669772 16 18060702766965907398 7226269 152 18201996651275336192 > 481.05 16.98 1.91 1.17 5.59 1.23 -0.4 -7.38 3.4 1.21 -0.11 -1.66 -0.39 -0.37 > 1051.808 > 259.6 > 2 5 10 $$$$