67107232 -OEChem-04262401243D 58 62 0 0 0 0 0 0 0999 V2000 -8.4185 0.2210 -0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 2.3691 0.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7585 1.1462 -1.5329 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6175 0.3519 -0.0262 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6345 0.7507 -0.0317 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 1.0604 0.6727 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3965 -0.3671 0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3595 1.3750 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7038 -0.8613 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6682 0.7872 -1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2412 0.5297 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 -0.9387 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 0.4138 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3709 -0.3991 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 -1.4527 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 -1.6392 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 0.6203 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4029 0.6155 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2422 1.3504 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2195 2.0038 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 -2.2077 0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4957 0.8822 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7875 -0.2675 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3341 0.7966 1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 0.7916 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 -1.7474 -1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 1.1661 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5547 2.1225 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3548 0.9411 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 -2.8844 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 -2.1126 2.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 -2.4242 -1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5041 -2.9928 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8433 -1.2299 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6201 0.3122 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5698 2.2152 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7884 1.7622 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5248 -1.6379 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3383 -1.2957 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2766 1.5743 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4887 0.0206 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7632 -2.4787 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3312 0.5713 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7994 0.5325 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5937 2.8641 0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3967 -1.1407 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9303 0.8680 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4384 0.8448 -1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 -1.3205 -2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 1.1115 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0535 3.0752 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4308 1.0634 -0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 -3.3323 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0885 -2.5702 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 -1.0677 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5452 -2.6358 3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4964 -2.5090 -2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 -3.5182 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 19 2 0 0 0 0 3 27 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 6 22 1 0 0 0 0 6 27 1 0 0 0 0 6 50 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 42 1 0 0 0 0 16 21 1 0 0 0 0 16 26 2 0 0 0 0 17 24 1 0 0 0 0 17 43 1 0 0 0 0 18 25 2 0 0 0 0 18 44 1 0 0 0 0 19 27 1 0 0 0 0 20 28 2 0 0 0 0 20 45 1 0 0 0 0 21 30 2 0 0 0 0 21 31 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 29 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 32 1 0 0 0 0 26 49 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 33 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > 67107232 > 1 > 1 18 48 46 37 25 23 22 9 12 43 35 52 11 45 44 17 57 53 39 49 10 56 33 26 55 42 51 13 54 8 32 27 40 16 41 36 3 15 50 47 34 31 30 19 4 29 38 21 5 28 14 2 6 20 58 24 7 > 47 1 -0.56 10 0.28 11 0.1 12 -0.05 13 -0.24 14 -0.2 15 -0.15 16 0.05 17 -0.15 18 -0.15 19 0.65 2 -0.57 20 -0.18 21 -0.14 22 0.12 23 -0.11 24 -0.15 25 -0.15 26 -0.15 27 0.63 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.14 32 -0.15 33 -0.15 4 -0.84 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.33 50 0.37 51 0.15 52 0.15 53 0.15 57 0.15 58 0.15 6 -0.55 7 0.37 8 0.37 9 0.28 > 7.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 5 5 12 13 14 15 rings 6 1 4 7 8 9 10 rings 6 11 17 18 22 24 25 rings 6 16 21 26 30 32 33 rings 6 5 14 20 23 28 29 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 03FFF9A000000001 > 108.4108 > 55.923 > 11421498 54 16988008180245451986 12236239 1 17775288231586844921 12838862 33 18339063960831515512 13627175 23 17917440834425274801 13692114 37 17917417774656607262 13811026 1 18187367610080845714 1454969 45 18202001023583360373 14840074 17 18131063823610280413 15131766 46 16373562815614595364 15297060 5 17346318228381758143 15849732 13 18187366553476569628 18608769 82 18337673117788839395 18681886 176 17989199360957426249 20511986 3 17531239531654416155 21344244 181 17845946151839615398 21360443 126 18260548978037734502 21521721 280 18342179981142734888 22224240 67 18334857233670065412 23516275 137 17702688587249990527 23559900 14 18409727405082011329 25223398 141 13407665280507461585 27425 322 17096372911528135784 3178227 256 18410300223973207105 335352 9 18342465833872580260 3633792 109 18412826859150728305 4073 2 18259990362560604251 4258327 124 17970081135032579524 4340502 62 18333450945460814902 437795 51 18272086123599242329 469060 322 17023173998429441238 59755656 215 18259702281560331617 6004065 56 18412545448376981129 6081469 158 14562806621764863642 6669772 16 18410859841813208950 > 646.57 19.95 2.73 1.38 22.8 1.61 0.23 -8.38 -2.16 -2.45 0.17 0.74 0.42 0.53 > 1431.937 > 344.2 > 2 5 10 $$$$