69705159 -OEChem-04252416563D 44 46 0 0 0 0 0 0 0999 V2000 6.2123 0.3063 1.2371 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 1.8558 0.6884 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1017 -3.7778 0.4883 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1762 0.1141 0.8150 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1244 0.6333 -0.9416 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5112 -2.2349 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 -1.1701 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4098 -3.3008 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -2.6909 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.1031 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3459 -1.4000 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 1.1778 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 1.1303 -1.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2717 2.3390 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0142 1.2622 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4874 2.3889 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8911 1.2599 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 0.5413 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 -0.1267 -1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 1.1299 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7214 -0.2063 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1903 -0.7663 -2.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9693 1.0500 1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9845 0.3819 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -1.7819 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 -2.7101 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 -4.1414 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 -2.9003 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4665 -2.4979 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6099 -3.0240 2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 -0.6382 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4096 -4.5246 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1429 0.2122 -1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1386 1.9505 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9329 3.2132 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0993 3.2834 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8312 1.2476 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 0.1910 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 1.6636 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5244 -0.7224 -1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4205 -1.5405 -2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8765 -0.0176 -3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0904 -1.2495 -2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 1.5073 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 15 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 32 1 0 0 0 0 4 10 1 0 0 0 0 4 17 2 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 M END > 69705159 > 0.8 > 1 12 31 51 53 8 20 10 19 21 49 18 56 44 2 30 42 28 48 17 32 24 45 29 14 52 9 3 38 47 13 23 55 39 11 36 22 54 7 50 35 41 33 27 37 25 46 15 40 16 26 6 4 43 34 5 > 33 1 -0.19 10 0.34 11 -0.29 12 -0.14 13 0.2 14 -0.15 15 0.57 16 -0.15 17 0.16 18 0.12 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 0.14 23 -0.15 24 0.19 3 -0.9 31 0.15 32 0.36 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.62 40 0.15 44 0.15 5 -0.55 6 0.14 7 -0.17 8 0.27 9 0.41 > 5.8 > 8 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 1 5 donor 6 18 19 20 21 23 24 rings 6 3 6 7 8 9 11 rings 6 4 10 12 14 16 17 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 04279DC700000001 > 61.5368 > 40.596 > 10366900 7 17632866308845605104 11045977 3 18131347527622503720 11112241 14 17561071523260238856 11370993 70 17704076221967491614 11720765 8 16763920337101332839 12236239 1 16732708233317615684 12293681 4 18131633378717514280 12422481 6 17533490140928158392 12592029 89 17969234351917176657 12596602 18 13686004424290540392 12616971 3 17168141256967377756 12633257 1 18409444817086154944 12788726 201 18047200923132266007 13004483 165 17767677626921896471 13544592 145 18200324225311768878 13583140 156 16773512286560519232 13726171 33 17755624660146416852 14251757 17 18131358466265695307 14866123 147 18336825385723801547 15042514 8 18190467250004249203 15375358 24 18202563964857442732 16752209 62 18259983803307006659 17980427 23 17604428626383818212 20554085 129 18124853713027811889 20600515 1 18411143536623451564 21033648 29 18342462491375998809 23559900 14 18342748382106013236 23728640 28 18334860562549619779 3298306 158 18190745237087161719 338550 245 18040719113355937258 3411729 13 17900263005730886009 4015057 19 17845638361012673616 508706 21 18341900731102060790 5265222 85 18263099811398183710 5309563 4 16895969530774115962 5364581 5 18052523655092203904 5385378 56 18121506752662333129 5924683 9 18129090289894827831 59755656 215 18335988584903120199 602551 16 18335982047477650828 7226269 152 18342735191829352760 81228 2 18047465910019359293 9709674 26 18270963573692920548 9862522 239 17968646117486125989 9953998 17 18335125519899729408 > 465.82 10.54 3.27 1.52 9.22 3.3 0.34 -5.12 -2.12 -3.89 -0.15 1.31 0.31 0.84 > 999.455 > 257.3 > 2 5 10 $$$$