69890966 -OEChem-05132406463D 46 48 0 1 0 0 0 0 0999 V2000 -4.6353 -1.5865 -0.0307 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0751 1.1197 -0.4876 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -0.9195 1.6571 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4007 1.9619 -0.2584 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6249 -0.2927 0.3292 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6603 0.8675 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1289 0.4056 0.3164 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9915 -1.3344 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4172 -0.6145 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4518 -1.7907 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 0.1688 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0723 1.6031 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1127 -0.7334 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 1.4940 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2059 -0.2907 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 1.0841 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 -1.1789 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7302 1.5232 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5932 -0.7125 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8116 0.6405 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 -2.9575 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7732 1.5430 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5289 1.4160 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4827 1.5880 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3180 -0.0667 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 -0.9030 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 -2.2255 -0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4455 -0.9846 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3387 -0.1343 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 -2.4627 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 -2.3731 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 2.1234 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1171 1.2819 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8901 2.3219 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 -0.2683 2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 -1.7411 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 -1.7888 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 2.2793 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0601 -2.2238 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 2.5803 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2671 -3.5075 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8575 -3.1001 1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 -3.3806 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7653 1.8909 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2439 2.3698 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8915 0.7106 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 14 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 69890966 > 0.6 > 1 24 28 27 8 22 5 6 13 10 29 26 17 31 33 14 23 7 25 12 21 11 32 15 9 19 30 2 4 18 16 3 20 > 21 1 -0.36 11 -0.14 13 -0.15 14 0.16 16 0.31 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.28 22 0.28 3 -0.99 35 0.36 36 0.36 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 5 0.41 > 4.2 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 6 15 16 17 18 19 20 rings 6 4 11 13 14 15 16 rings 6 5 6 7 8 9 10 rings > 22 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 042A739600000001 > 76.8986 > 40.632 > 10366900 7 15410894063214063622 10835480 77 18342452660185191744 10906281 52 18188225281180631164 11287383 113 18412545423017977626 11578080 2 14259699835476971233 12166972 35 13254782556566969921 12236239 1 17458627782964187334 12390115 104 18054515708094829705 12516196 113 18131066034838247825 12616971 3 16950570994793702895 12730499 353 18059575845626142824 12788726 201 18189333463820227969 128620 24 18334574642492357886 13583140 156 15554441899432681311 14251764 18 18272654554574511329 14341114 176 18341900662224061601 14386348 63 18271810094435308726 15196674 1 18411418414503332926 15537594 2 17894916196221483899 15961568 22 18041281067262601308 17349148 13 15574713573949927196 17804303 29 18411699894175898461 17844677 252 18342464758949445328 1813 80 17530969076740406364 19141452 34 18412547600513629863 200 152 17704069590310652200 20681677 155 18333732399363433963 21033648 29 17632002126569955467 21054139 6 17822285842651749410 21236236 1 18411699911603804391 21267235 1 18335707187025181451 220451 1 18113621162109031050 2215653 11 18201714016525463253 23035841 295 18336548226682047850 23402539 116 18334852835686922926 23557571 272 18410857702444118202 23559900 14 18342453738237463072 23622692 118 18268424827837025663 239999 70 18343867693707324254 300161 21 17894905213768353579 3004659 81 18335704889238790158 335352 9 18410012118479627541 34797466 226 17774171231163573620 34934 24 18408879633480448002 3545911 37 18410013208973942036 4073 2 18335144219353950994 4214541 1 18411700984585745823 4325135 7 18261956344842855172 4340502 62 16153430523834050776 4463277 17 18410576175680068425 5104073 3 18412260640315232114 542803 24 17917710180050357224 67856867 119 18115591594352337212 6913067 236 16660631999553678662 7226269 152 17845658037154629809 77779 3 18412826863455562934 9709674 26 18335705004316670851 > 431.05 13.91 2.27 0.85 2.69 0.76 -0.13 -0.51 0.07 -1.81 0.05 0.45 0.12 0.65 > 922.475 > 239.2 > 2 5 10 $$$$