53301276 -OEChem-05102401203D 63 67 0 1 0 0 0 0 0999 V2000 -2.0442 0.1808 2.9472 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 2.0443 -1.7171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 1.3873 2.6563 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3313 2.3423 -3.3081 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 0.5210 0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7524 -0.2881 1.0465 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7576 -0.5480 0.7623 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8119 0.7600 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3192 -1.7228 1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7123 -1.8789 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 0.4299 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 -2.5506 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6916 0.4592 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0144 2.1950 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 1.2572 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 1.1114 -1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 0.5357 2.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1618 0.7574 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4855 2.4918 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3611 2.1877 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 -2.4764 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 -3.8221 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8337 0.4560 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3262 1.7456 -2.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 -4.4220 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 -3.7533 -1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4699 1.0887 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 1.7245 -2.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 -5.7880 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3087 0.8904 4.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6061 0.3847 4.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7574 2.2993 -3.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 -0.7030 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 0.0845 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1434 -2.0684 2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 -1.8434 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4097 1.0542 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 -0.5702 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4343 2.3580 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6524 2.9338 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7536 0.5968 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 0.0552 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8231 1.8905 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6027 3.5433 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4145 2.3460 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 2.8889 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -2.0374 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6566 -4.3322 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 -0.0178 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 2.2717 -2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1315 -4.2325 -1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5537 1.0473 -1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 -5.9014 -2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 -5.9837 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 -6.5427 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3923 1.9616 3.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 0.7234 4.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8398 0.9071 5.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5439 -0.6897 4.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4331 0.5279 4.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1271 1.2726 -3.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1938 2.8200 -2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0781 2.8386 -4.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 30 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 28 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 16 2 0 0 0 0 11 23 1 0 0 0 0 12 22 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 16 24 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 26 2 0 0 0 0 21 47 1 0 0 0 0 22 25 2 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 53301276 > 0.8 > 1 10 11 14 5 16 2 8 13 15 12 9 4 7 6 3 > 32 1 -0.43 10 -0.14 11 -0.14 12 -0.14 15 0.54 16 0.09 17 0.66 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.08 29 0.14 3 -0.57 30 0.28 32 0.28 4 -0.36 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 6 0.2 7 0.44 8 0.3 9 0.14 > 6.6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 6 7 9 10 12 rings 6 10 12 21 22 25 26 rings 6 11 16 23 24 27 28 rings 6 5 6 7 11 15 16 rings 6 8 13 14 18 19 20 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D501C00000001 > 100.9224 > 40.903 > 10721379 63 17910656684077540037 11421498 54 17060329708956337037 11443803 9 17753852208399563245 11488393 25 18119236269287235895 11552529 35 17698736027704536082 11578080 2 17393649849740007589 11582403 64 17678148577931983432 12156800 1 16823833734071363183 12160290 23 17906760320312896254 12422481 6 17971220185627719867 12633046 712 17843984752461639628 12788726 201 17682649042460139678 13004483 165 17400060372392780678 133893 2 18054509093396339810 14863182 85 17331744227419701635 15324884 4 18041573451022784708 15328829 1 17201074769291476417 15664445 248 17399487062619571439 15878777 1 15085199658244325283 16114785 44 17678725967950881480 17980427 23 14232854581002298015 17980427 26 17771375013578605056 19319366 153 17558859228592633698 20600515 1 17337044040494415551 20602899 9 18343292691421256542 22182313 1 17969240961339029966 23419403 2 17684686171118092803 23559900 14 17400882377762784061 238 59 18193264205236181694 27425 322 17344940501071757056 3552219 110 16972252535734950360 376196 1 17679557005125216516 44802255 64 18261114119273628166 46194498 28 17830990470176613853 469060 322 17679594611974580250 57527306 92 13509911327510219506 57527585 21 16771554138499966840 59444896 2 16308164833781094439 59755656 520 17915488114690797472 > 630.09 7.23 5.3 3.97 6.72 11.23 -3.62 -8.76 1.72 0.68 3.17 -7.76 -3.61 2.23 > 1382.533 > 340 > 2 5 10 $$$$