54452216 -OEChem-04262405343D 36 38 0 0 0 0 0 0 0999 V2000 -2.3212 -1.8999 0.6505 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 -3.0311 -0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5310 1.1581 0.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 0.0742 -0.5462 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 1.0500 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0462 0.3207 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2653 2.4247 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9020 1.2141 1.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 0.8600 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 -0.9000 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 -1.0423 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7155 0.1784 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 -1.5816 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2949 -1.7805 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9698 -1.1279 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2879 -0.5188 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 0.4378 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6489 -0.2977 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0896 1.6583 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2118 0.9184 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4441 1.8852 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0919 0.4659 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2558 2.8900 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8922 2.3237 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5993 3.1117 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9866 0.2421 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8992 1.6667 1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2618 1.8533 2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9908 1.8073 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8011 -1.3336 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 0.6125 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6656 -2.5282 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2450 -1.0555 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 2.4203 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8932 2.8277 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9138 0.3852 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 14 2 0 0 0 0 3 20 1 0 0 0 0 3 36 1 0 0 0 0 4 15 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 13 2 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 21 35 1 0 0 0 0 M END > 54452216 > 0.6 > 2 5 27 4 8 19 10 21 23 17 24 14 12 29 26 7 16 6 18 3 28 20 30 15 25 9 13 22 11 1 > 27 1 -0.08 10 -0.15 11 0.09 12 -0.15 13 -0.15 14 0.57 15 0.29 16 0.04 17 0.23 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 4 -0.57 5 0.14 6 -0.14 9 -0.15 > 3 > 7 1 2 acceptor 1 3 donor 1 4 acceptor 3 5 7 8 hydrophobe 5 1 4 15 16 17 rings 6 16 17 18 19 20 21 rings 6 6 9 10 11 12 13 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 19 > 033EDFF800000002 > 54.1196 > 35.593 > 10 15 18040721393408571689 10411042 1 17692255132382870982 10498660 4 18335701598439305757 10622 236 12181568029929192385 11595378 159 16878217567935794365 12107183 9 18261377916212648618 12390115 104 18341066188648394642 12403259 118 18263638644920131936 12403259 415 18189335680381360133 12555020 224 9871459890915583041 12596602 18 16660644102286657456 12633257 1 15502382244044193902 12730499 353 18341902861194777463 13402501 40 18410572881403437033 13785724 45 17904475209060359722 13955234 65 18192716639692896235 14123256 34 10809338906665989208 14341114 328 16515693246792410252 15081414 286 18272380758556506664 15183329 4 15626231203938171220 15188451 53 15141255385759733889 15196674 1 18410856555366174702 17834072 32 18337954601308011948 17870717 6 11527948963293895233 17980427 23 17967817210130390583 18222031 100 10953459613821922698 193927 3 10953736669103192922 20621476 66 18337954606120119180 20645477 56 18410011060978422147 20645477 70 17703799072334013206 21033648 29 18270955855937409408 21315764 268 18187078421527494340 21421861 104 17895738627283567378 221357 26 17988363658995362120 22224240 67 18260552213034059267 22849339 104 14692277491547934389 23198884 109 16272212989775698761 23227448 37 18339924917322781271 23402655 69 17917710201651748846 23559900 14 18192715548723548078 2838139 119 18272077306168695908 2916195 48 18271801363114832168 293599 30 18413389851984575090 3014063 24 12252189593066548593 335352 9 18412827967869151182 34797466 226 17988368070654451039 3545911 37 18412266129525996204 4340502 62 17095523985202863058 465052 167 11097851883307750424 495365 180 17561071515393217850 5104073 3 18188495666446211419 56616090 163 18412552028662062782 59682541 35 18261685839819260905 59682541 52 16558484006453348564 633830 44 18341046324435661878 7808743 9 18336263560913927344 960060 61 13254800153121970380 9981440 41 18260547827192618131 > 419.3 14.29 2.46 0.92 0.23 0.54 -0.11 -10.39 -1.87 0.31 0.34 0.64 -0.13 0.88 > 904.214 > 232.8 > 2 5 10 $$$$