60192923 -OEChem-04232417563D 53 56 0 1 0 0 0 0 0999 V2000 2.3813 1.1301 1.1905 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 2.0071 2.4505 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 0.3738 2.4188 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 2.5742 1.2073 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1161 0.6601 0.1332 N 0 0 2 0 0 0 0 0 0 0 0 0 2.2331 -1.4662 -2.3396 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6447 -0.3989 -0.4961 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3609 0.8378 0.3709 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8281 -0.7664 -0.2568 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7240 -1.4204 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7231 0.7749 1.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0787 -1.0889 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 -1.1549 -1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3138 -2.6886 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 0.5148 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5437 0.2515 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 1.0876 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0234 -2.0255 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3784 2.5695 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 -3.6254 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3022 0.7019 -1.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7628 2.7350 -1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7548 2.0406 -2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6133 -3.2938 0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1609 1.1249 -0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4872 -0.5793 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 0.6410 -1.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5895 -1.0633 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9773 -0.4532 -1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 -0.1219 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 1.7662 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 -1.4043 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2384 -0.0502 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 0.6576 1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 -3.0054 0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8696 1.0045 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3286 0.6951 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0848 -1.7901 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6179 1.9409 3.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1088 3.0777 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4063 3.0454 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 -4.6155 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7815 0.0796 -2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8247 3.7983 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7612 2.3096 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 2.6759 -2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1991 1.9206 -3.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3490 -4.0243 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 1.9766 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -1.0748 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5644 1.1153 -2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1453 -1.9158 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8351 -0.8303 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 39 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 13 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 14 20 1 0 0 0 0 14 35 1 0 0 0 0 15 25 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 24 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 60192923 > 0.8 > 1 19 15 18 10 23 17 4 6 20 16 13 9 11 5 14 22 21 8 7 12 24 3 2 25 > 38 1 1.45 10 -0.11 11 0.28 12 0.03 13 0.38 14 -0.15 15 -0.01 16 -0.17 17 0.14 18 -0.15 2 -0.68 20 -0.15 21 -0.29 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 35 0.15 38 0.15 39 0.4 4 -0.65 42 0.15 43 0.15 48 0.15 49 0.15 5 -0.75 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.56 7 0.11 8 0.31 9 0.49 > 6.6 > 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 5 7 8 9 rings 6 10 12 14 18 20 24 rings 6 15 25 26 27 28 29 rings 6 16 17 19 21 22 23 rings > 29 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396789B00000001 > 60.0689 > 45.691 > 10165383 225 18336552608472284449 105312 117 18334290925310740389 10906281 52 17916317060279141424 11545043 162 18412262873962040874 11578080 2 18262250918942473614 11796584 16 18408887309410309062 12107183 9 17824529786964871546 12236239 1 16660357100008640623 12403259 226 17912641603635593355 12788726 201 17773314521930552385 13583140 156 18339912822726731902 13690498 29 18266464397850840142 13726171 33 18266759015807375416 13782708 43 18129101306771434559 13944108 23 17044010495632891669 14251757 17 18343025458593289123 14251757 5 18335140890469394665 14713325 29 18114470028388970027 15021287 119 16660635233774848204 15183329 4 18114179714316381494 15230672 131 18115305550016057658 17349148 13 18060139821370034872 17844677 252 18261961863680755436 21033648 29 18060128881972157818 21279426 13 18341899533117278374 21987440 362 16739159965743744908 22182313 1 17986946547821940936 23493267 7 18410006650131528875 23557571 272 18410298033940553013 23558518 356 17700153018244431281 23559900 14 18266738163318309266 3298306 158 18342735200340308886 350125 39 18335421271031122811 4058900 60 18047472223785419065 44062 13 18409729590407747446 508706 21 18409730681656579559 5265222 85 18189913061836963310 5283173 99 18410580556472727710 56616090 46 18338232665684797439 57527295 17 17845643751797367351 59755656 520 18335698309290558735 70251023 43 17697860816222707439 7226269 152 18272366421638888976 7808743 9 18186520994843922069 9849439 229 17899407594295770317 > 573.09 11.98 3.37 1.96 10.29 1.72 -0.16 -2.68 3.6 -5.6 -0.31 0.7 -0.92 1.74 > 1218.983 > 317.3 > 2 5 10 $$$$