56951850 -OEChem-04252414543D 45 48 0 0 0 0 0 0 0999 V2000 -1.6947 1.9174 -0.3344 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1603 1.6539 1.2306 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -2.3380 -0.1702 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0653 2.7843 0.5762 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6868 3.2680 0.1955 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2134 1.6568 -1.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 -1.8266 0.3564 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9395 0.8720 0.7563 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 -1.9252 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -2.8708 1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 -3.2860 -1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 -4.2470 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 -4.4265 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6785 -0.7812 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4005 0.5176 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 -1.1644 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 -0.1020 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 1.6146 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7794 1.2372 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4481 -0.4476 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 2.2305 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4267 0.5441 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0845 1.8806 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3591 1.3258 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1650 0.6434 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4573 0.3867 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5900 0.8825 0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3296 -1.1471 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2760 -1.7962 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 -2.7882 2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 -2.7523 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2622 -3.3878 -1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4991 -3.3536 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1026 -5.0267 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8345 -4.3800 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2106 -4.4524 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 -5.3860 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 0.0866 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7425 -1.4823 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5191 3.2793 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4568 0.2732 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8477 2.6509 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8453 0.3402 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2492 -0.1357 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4578 0.8284 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 2 27 1 0 0 0 0 3 16 2 0 0 0 0 4 18 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 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 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 56951850 > 0.8 > 2 17 25 7 8 22 10 14 16 23 13 21 24 12 1 11 6 15 9 20 4 26 5 18 3 19 > 32 1 1.5 10 0.37 14 0.11 15 0.21 16 0.47 17 0.09 18 0.47 19 0.09 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.02 25 -0.15 26 -0.15 27 -0.11 3 -0.57 38 0.42 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.65 6 -0.65 7 -0.84 8 -0.75 9 0.37 > 5.2 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 5 2 24 25 26 27 rings 6 14 15 16 17 18 19 rings 6 17 19 20 21 22 23 rings 6 7 9 10 11 12 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0365042A00000002 > 69.9052 > 50.79 > 1100329 8 18338517576641158597 11014199 57 17473266955760656595 11115154 58 17267765991384810215 11421498 54 17416974928635780593 11488393 25 18046628897828812419 11578080 2 16771532135033680962 12047536 79 17624452730750013249 12156800 1 17975446759838501807 12236239 1 17704075062294783537 12293681 25 17701569322818830134 12788726 201 18049990388337802099 12969540 114 18333723628803020509 13140716 1 18196080269421977984 13583140 156 17095241419563447944 13692114 37 18129364055300052143 138480 1 17473544651128768658 13911987 19 18334285470876848205 140371 6 17181087155263529720 14787075 74 18343019973725009641 14790565 3 18411986823482065457 14866123 147 18338232773117606242 15209289 33 18272649030740426345 16728300 4 17172621603510017794 17138139 8 17843373393646449639 19427546 20 18046919457209733412 19591789 44 18339078177157246035 20028762 73 18272081643906609447 20642791 13 17978220892194399242 21236236 1 18267583701014326884 21344244 181 17988094308848823246 21421861 104 17837222472023448681 21521721 280 18411706495525055521 23227448 37 18338237184217226788 23558518 356 17683521015389909032 23559900 14 17760354501396626713 3178227 256 18265343802186046627 335352 9 18410859846323707238 3383291 50 18266176133274880058 350125 39 18336265644036330432 469060 322 16660914599786044983 5171179 24 17483109736533650664 5486654 2 18410858776049162517 59755656 520 18407757053952597174 6669772 16 18341052922022646542 81228 2 17974837686019901593 > 529.91 9.97 4.82 1.07 0.48 5.89 -0.05 -7.36 -1 1.26 0.36 0.82 0.15 -0.43 > 1133.527 > 292.6 > 2 5 10 $$$$