60194036 -OEChem-04192419083D 64 68 0 1 0 0 0 0 0999 V2000 -2.3985 3.1088 2.2157 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3619 -3.9695 0.1701 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0885 0.2637 -0.6182 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 3.3626 0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4037 0.8155 -0.0445 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2283 1.0630 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 0.7913 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 0.3374 -1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 0.5939 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 2.6062 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 1.0288 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4075 0.6200 -1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 1.5025 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0977 2.9920 -0.1486 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5315 0.4673 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2892 -0.2984 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 -0.7129 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0740 -1.8069 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8040 -0.1790 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1581 -0.5379 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2302 -2.3865 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3394 -1.3335 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8836 3.6316 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 -2.0331 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7334 1.3836 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0498 -1.6084 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1611 -3.1131 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5257 -2.9017 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7494 -3.6873 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -0.2543 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 1.3944 1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4201 0.6174 -2.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 -0.7469 -1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 3.0451 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 2.7720 -1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 0.7205 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7603 2.1007 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5856 1.6698 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8053 0.0135 -2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4605 3.4011 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0213 0.0557 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7902 1.5339 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 0.1026 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3809 3.1942 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1053 -2.1163 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1357 -2.1632 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1171 -0.3066 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 0.7889 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5656 -3.3424 0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9190 -2.5691 2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5546 -0.9944 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -1.7323 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9638 3.5136 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7022 4.7140 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 -2.2298 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9753 1.5583 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7778 2.2962 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4586 0.6910 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 -1.3940 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7647 -4.1254 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8831 3.5531 2.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2660 -4.6493 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1683 -3.1772 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 -3.1431 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 61 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 44 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 14 23 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 27 2 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 2 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 M END > 60194036 > 0.8 > 1 7 23 25 3 6 9 14 20 26 8 21 28 16 17 12 11 22 13 15 18 10 27 5 19 24 2 4 > 26 1 -0.68 10 0.27 11 0.27 12 0.27 13 -0.33 14 0.45 15 0.27 2 -0.36 20 -0.15 23 0.28 24 -0.15 25 0.26 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.81 4 -0.9 44 0.36 5 0.05 55 0.15 59 0.15 6 0.18 60 0.15 61 0.4 9 -0.18 > 6.6 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 5 cation 5 16 18 19 21 22 rings 5 5 9 13 17 20 rings 6 17 20 24 26 27 28 rings 6 3 6 7 8 11 12 rings 6 4 6 9 10 13 14 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CF400000001 > 74.6215 > 61.074 > 10319926 262 18271515443253243176 10411042 1 18266178521059840215 10595046 47 18334017233453255228 10622 236 18187356666847306974 10939801 23 18267020751688854542 1100329 8 18340497750671592857 11135609 149 17621856005854027407 117089 54 17970639712135157754 11796584 16 18410573947172271190 11963148 33 17618782904602149582 12166972 35 17749950101783091343 12236239 1 17749396935886554164 12523318 42 18342452621788345000 12549972 3 16698676042256457556 12633257 1 18059868250477392800 12760667 363 18337669827670226655 12788726 201 18193577759038847823 13004483 165 18198343046760238231 13009979 54 18260835937613680036 13140716 1 18270691990659304449 13383661 66 16156268517785017611 13540713 5 18189353379995146708 13583140 156 17846484921316277338 14068700 675 18337110184545639583 14347332 77 18335137626494638430 14420673 8 18123187906015321750 14844126 61 18411135848731822155 14866123 147 18410858742221842923 15021287 119 17458634355008332420 15042514 8 18410293636010099031 15230672 131 17832706769511332894 15250474 111 18333730187772254982 15326921 28 17760069736840094616 15361156 5 17823433617338466878 15439362 3 16965471276259687933 16728300 4 18335693953377245063 17492 89 18264487475827332999 17780758 139 18409441475828068798 19301679 30 18339372932284573767 19319366 153 17325783963605262348 20600515 1 18342470204878994869 21033648 29 16630262349880233151 21792965 20 18054195947879713843 22122407 14 15913326883852564288 23559900 14 18339348751892620648 3004659 81 17822565131421462798 3633792 109 18047176463357066285 3882209 13 17118849265836926230 3886686 26 18051417262415090046 397830 11 18200299031750944600 4073 2 18341049615451345874 4144715 1 18272373015226331440 4409770 3 18115295666937308749 463206 1 18047191031802276794 484985 159 18261946358585118279 50080093 196 17316181555188774066 5104073 3 18201442531452922144 5364581 5 18128796699596474264 559249 180 18260263040690366663 563151 248 18191319190425075032 563151 74 15769229249545449127 57527293 21 17487898032405077006 5924683 9 18410008810937753020 6201320 77 16807601571619321483 70251023 43 17973445700600489763 7970288 3 18191303981994326306 9981440 41 17202198504397846676 > 570.12 14.48 4.73 1.21 25.22 1.04 0.04 12.57 -4.3 -8.26 -1.25 0.57 -0.67 -1.69 > 1229.704 > 315 > 2 5 10 $$$$