52097256 -OEChem-04262415163D 37 40 0 0 0 0 0 0 0999 V2000 2.1024 -2.1409 0.5157 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3210 -1.8371 -0.6305 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 0.9138 0.2253 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 3.0935 1.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 -0.5657 -0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0609 1.1937 0.9449 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7453 -0.6201 -0.9579 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 1.3516 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0624 0.0069 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 -0.0427 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 1.5981 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 2.0542 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 -1.9537 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2022 -0.9065 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 0.6526 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8972 1.9619 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7908 -0.0735 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 1.7768 -1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 1.1627 -1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3450 -3.2313 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6378 -1.3464 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0488 0.5283 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7429 -2.0178 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1540 -0.1428 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0011 -1.4159 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4783 3.0546 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1885 -0.7559 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 2.2841 -2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 1.1016 -2.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8274 -4.0721 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3457 -3.3899 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3843 -3.2368 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1899 1.5211 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 -1.5523 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6416 -3.0103 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1336 0.3258 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8617 -1.9383 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 16 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 16 1 0 0 0 0 7 10 2 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 33 1 0 0 0 0 23 25 1 0 0 0 0 23 35 1 0 0 0 0 24 25 2 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 M END > 52097256 > 0.6 > 1 9 15 20 14 17 16 19 13 18 7 11 4 8 12 2 5 21 10 22 3 6 > 34 1 -0.18 10 0.49 11 0.09 12 -0.11 13 -0.06 14 -0.14 15 0.09 16 0.77 17 0.05 18 -0.15 19 -0.15 2 -0.06 20 0.14 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.28 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.12 6 -0.66 7 -0.85 8 0.03 9 0.49 > 2.2 > 9 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 3 5 7 10 cation 5 2 5 9 13 14 rings 5 3 11 15 18 19 rings 6 17 21 22 23 24 25 rings 6 5 6 8 9 10 16 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 031AF0E800000001 > 76.3671 > 45.804 > 10042902 136 18265625299254960662 10319926 262 17774167790757210172 10622 236 18335126609877650539 11578080 2 18262217993629256701 11796584 16 18341333296986049436 12107183 9 17762903169323405752 12236239 1 18334580139697387052 12422481 6 18123468285432155690 12523318 42 18131067104448466337 12596602 18 18273214205676304864 12633257 1 16343696694235598035 12788726 201 18199487604289883493 12839892 36 18202286892153846847 12892183 10 18201712942983995004 13533116 47 18335702809936542104 13544653 18 17676773076586289916 13583140 156 17346021278331359472 14178342 30 18270971128387530500 1454969 45 18113622318262245036 15188451 53 18341887519813864599 15250474 111 18409451383874664747 15415430 10 18333729100670307704 15728490 51 18269269231255339206 15842332 3 18190488054208951469 15927050 60 17405987834908516414 17349148 13 18040720264180124600 17780758 139 18342170033930002880 17857418 61 18408040723404355599 1813 80 17677062230943180460 19141452 34 18191024499802838932 19319366 153 17400650814368625621 19784866 240 18040718077730437133 20028762 73 18409162200160392274 20511986 3 18335690620666388336 20645477 70 16878231956070974180 20843269 155 18341046436289615767 21033648 29 15913055283079499801 21065198 48 18410296904369818244 21673915 165 18410011001286885882 21728266 224 18341895203657978621 23522609 53 18045250192643452148 23559900 14 18340475777286590897 25147074 1 18335155196979311580 3004659 81 18114453565557622163 314194 84 18113625590431212432 339767 52 18411974754676139591 439807 62 18116153458296431491 46194498 28 16515963791072364422 463206 1 18194682798738510931 5028188 123 18339653244526849374 5104073 3 17915754265572180595 559249 180 18334293133324889201 5924683 9 18412261705673024529 6431902 208 18334015025144064347 67856867 119 18337393850077549108 7064713 232 18270397166543929738 7970288 3 18267019638691574635 9849439 229 16838558016129720561 > 483.81 13.88 3.03 1.22 3.99 0.55 0.28 9.36 -2.79 -2.79 -0.23 0.15 -0.52 -2.85 > 1069.647 > 260.3 > 2 5 10 $$$$