44457783 -OEChem-05042419203D 52 55 0 1 0 0 0 0 0999 V2000 -2.4481 1.7341 -1.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 -2.0280 -0.0754 N 0 0 1 0 0 0 0 0 0 0 0 0 5.2453 -0.2787 0.1699 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1029 0.8172 0.1796 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 -1.2814 -0.3920 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6840 0.2275 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9883 -2.0201 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 -1.2597 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7699 0.0397 0.3266 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2129 -1.1785 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9422 1.0066 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 0.7986 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0961 0.2205 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 -3.3471 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3652 0.7753 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7955 0.9406 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5556 -1.4686 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1193 2.3907 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 -4.1247 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5591 2.1527 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 2.9474 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1970 1.6313 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4703 -0.1371 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8763 0.9667 -1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3470 0.4750 2.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 -1.2944 -1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 -2.9649 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 -2.2490 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -1.8111 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 -1.0499 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9843 -0.1784 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 1.8327 0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4719 -3.2703 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 -3.9472 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 -2.4031 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2649 3.0558 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 -0.1930 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6215 -5.1839 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9495 -4.0660 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6576 -3.8034 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5498 2.5926 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 4.0256 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7885 2.5943 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9145 1.8360 0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8756 -1.0489 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5060 -0.4565 1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6799 1.6021 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3104 0.0022 -1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1658 0.7851 -2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6030 -0.2633 3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0275 1.3254 2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3360 0.8399 2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 3 37 1 0 0 0 0 4 16 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 2 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > 44457783 > 0.8 > 1 7 5 2 10 9 4 8 6 3 > 27 1 -0.57 10 -0.18 11 0.03 12 -0.29 14 0.27 15 -0.15 16 0.57 17 -0.3 18 -0.15 2 -0.81 20 -0.15 21 -0.15 22 0.3 23 0.3 3 0.03 32 0.15 35 0.15 36 0.15 37 0.27 4 -0.66 41 0.15 42 0.15 5 0.41 6 -0.17 7 0.18 8 0.27 9 0.2 > 5.8 > 8 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 5 3 10 13 15 17 rings 6 11 13 15 18 20 21 rings 6 2 5 6 8 9 12 rings 6 5 6 7 10 11 13 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 02A65F3700000001 > 56.3829 > 40.842 > 10411042 1 17618219507935569630 10616163 171 18196372752489311494 10967382 1 18338795620550403286 1100329 8 18411414012647333242 11045977 3 17894636928625724843 11578080 2 17344055536361536578 12236239 1 17560795494666172933 12633257 1 18410003347802883342 12788726 201 17632309951329821920 12838862 33 18338215117255878616 13140716 1 18340198709082852274 13540713 5 18191854833804875310 13583140 156 17749387036123729739 138480 1 17619066135972538191 14178342 30 18051112985841516352 14790565 3 18412263909197053581 15196674 1 18410854399571991542 16728300 4 17101407296067466466 17138139 8 17629729466844113695 17349148 13 17918278623356620904 19591789 44 18410856602874662963 20028762 73 18129932386858136495 20691752 17 17531795991890575666 20739085 24 17981066127639496658 21033648 144 18270108145273412924 21033648 29 18338782447237626784 21033650 10 16342605905955718600 21236236 1 18270679882998895015 21267235 1 18338242557690903130 21307412 95 17915483639778552654 21859007 373 17897700125224893732 22393880 68 18197224857227202828 23227448 37 18339359768161501014 23558518 356 17972596860285806106 23559900 14 17096376046442597403 23569917 315 18202001006257046023 23569943 247 17199682770624050030 335352 9 18411134715487891846 34934 24 18410004469000214328 350125 39 18268994352958219403 474 4 18342738477357598623 5104073 3 18267861860624419514 7832392 63 18339074991035356414 9709674 26 18342459287630927230 9999458 23 18186801362124959582 > 493.68 11.49 3.56 1.15 4.92 2.9 0.56 -6.17 0.47 -0.65 -0.82 2.21 -0.24 -0.03 > 1068.174 > 271.3 > 2 5 10 $$$$