54679960 -OEChem-05072406283D 43 45 0 0 0 0 0 0 0999 V2000 1.2842 1.7915 -0.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1825 -2.8889 -0.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 -1.5712 -1.2864 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 1.3451 -0.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9712 -1.4228 0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 -0.3635 0.6739 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 -0.5680 0.6699 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4416 -0.0738 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5189 0.9761 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6492 -0.5986 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 0.6747 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 -1.7358 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8082 0.2304 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 2.3049 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9387 -2.5111 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 -0.9047 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2536 1.5521 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3422 2.5901 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1666 0.0679 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4493 0.8582 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0799 1.1178 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 0.3445 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6228 -1.2420 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9056 -0.4516 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9924 -1.5017 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4261 1.9806 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5600 -0.5471 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3127 3.1550 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4536 -2.4284 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6535 -2.4657 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4498 -3.4889 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3119 1.7671 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6830 3.6209 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1641 0.1755 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 2.3808 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2293 -1.3615 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7318 2.1423 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9459 -2.0896 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9699 -0.6672 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3482 -2.5220 0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3791 1.6412 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0500 2.7712 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6129 2.4065 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 35 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 22 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 34 1 0 0 0 0 7 22 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 20 26 1 0 0 0 0 21 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 54679960 > 0.8 > 1 6 21 7 10 17 12 11 3 19 13 9 18 14 5 15 8 4 20 16 2 > 37 1 -0.53 10 0.03 11 0.05 12 0.62 13 -0.15 14 -0.15 15 0.3 16 0.62 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.14 21 -0.15 22 0.54 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 0.15 28 0.15 3 -0.57 32 0.15 33 0.15 34 0.37 35 0.45 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.48 6 -0.43 7 -0.43 8 0.12 9 0.03 > 5 > 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 6 19 20 21 23 24 25 rings 6 5 8 9 10 11 12 rings 6 8 9 13 14 17 18 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 0342599800000001 > 83.4238 > 47.233 > 10 15 18187922945721941408 10411042 1 17906734701313465270 10595046 47 18342175566538814043 10835480 77 18409726245298130349 11578080 2 13624684725318716900 11719270 70 18272647931023200182 12107183 9 17764595313260035969 12236239 1 18131912663054765735 12403259 415 17895468142399919749 12616971 3 18059845156221847550 12730499 353 18410579504580286466 12788726 201 17203618055777389817 13167372 99 18342178813186255193 13533116 47 18341612599115366930 13785724 45 17838340675228408758 14251732 16 18410293644531643803 14251764 18 18259982704159395312 14341114 176 18408890616186428133 14461889 52 18262237836393202707 14933364 13 18410013243291462841 15183329 4 18412827967320622377 15196674 1 18410012135131761213 15400415 2 18410575089549396643 15419008 145 18262224518538608480 15475509 35 16588853583054457874 17844677 252 18339649936484275865 19427546 62 18336266855423200034 20157964 124 18412546496179643890 21033648 29 18198894997809070464 21130935 74 18409450271911113491 21267235 1 18340489963927286838 21344244 78 18199170821088620962 21859007 373 17386835120195426917 23081809 10 17917989469505691207 23559900 14 18411412934853206705 23569914 2 17687129419506459029 239999 70 18272376326124091678 255183 451 17771354063515074430 3004659 81 18333732385977456474 335352 9 18411704301566569126 3383291 50 17096099099337526411 3411729 13 18335420197299633962 34797466 226 17988651795645456967 3545911 37 18409168835066244953 4073 2 18041284364942448315 4325135 7 18341330085110082903 4340502 62 17821727247552332794 5104073 3 18334864892177055595 513532 50 18272666640506806292 59755656 215 18408608067378352702 > 496.65 19.79 2.65 0.71 21.65 0.24 -0.04 -6.59 1.81 -2.93 -0.07 0.05 0.07 0.36 > 1083.072 > 268.5 > 2 5 10 $$$$