69676319 -OEChem-05072422293D 55 59 0 0 0 0 0 0 0999 V2000 5.0505 1.5726 -1.2589 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 -0.3993 -0.2119 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2504 -2.5584 0.1612 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5311 -0.9177 -0.4479 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8206 -0.2683 0.1858 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9881 3.9913 0.6886 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1039 0.9617 0.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8614 -0.9869 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6023 -2.3345 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6935 -1.3782 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7201 -1.0935 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1469 -0.4712 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2056 -1.3821 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 -3.2354 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9775 -2.7401 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 -0.0405 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5628 -1.8717 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4537 -0.5436 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6111 0.2345 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9296 -1.5967 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1487 0.3127 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2275 0.7473 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6808 1.0997 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5205 0.7388 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9799 0.7972 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8384 1.9690 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2916 2.3214 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3705 2.7560 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6656 2.0054 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6640 -0.3559 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7192 0.9071 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0352 2.0604 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0337 -0.3011 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 0.5872 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2931 0.5838 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 -4.2922 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8128 -3.4347 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6168 0.5760 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 -2.6954 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1579 -1.6083 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 1.0634 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -2.2112 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3367 -0.8625 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6003 0.1436 -1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8573 0.7765 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6781 2.2970 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9210 2.9236 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1507 2.9165 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1811 -1.3255 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5583 3.0080 -0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5576 -1.2081 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7707 4.3068 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6495 4.5621 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6022 1.8368 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6000 0.1254 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 34 1 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 4 13 1 0 0 0 0 4 21 1 0 0 0 0 4 40 1 0 0 0 0 5 18 1 0 0 0 0 5 24 1 0 0 0 0 5 43 1 0 0 0 0 6 28 1 0 0 0 0 6 52 1 0 0 0 0 6 53 1 0 0 0 0 7 31 1 0 0 0 0 7 54 1 0 0 0 0 7 55 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 20 2 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 44 1 0 0 0 0 23 27 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 29 32 1 0 0 0 0 29 48 1 0 0 0 0 30 33 2 0 0 0 0 30 49 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 M END > 69676319 > 0.8 > 1 13 18 20 15 8 14 17 12 22 5 7 2 16 10 19 4 11 6 3 9 21 > 55 1 -0.57 10 0.13 11 0.05 12 -0.15 13 0.1 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 0.03 20 -0.15 21 0.1 22 -0.15 23 -0.15 24 0.54 25 0.09 26 -0.15 27 -0.15 28 0.1 29 -0.15 3 -0.57 30 -0.15 31 0.1 32 -0.15 33 -0.15 34 0.27 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.4 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.4 53 0.4 54 0.4 55 0.4 6 -0.9 7 -0.9 8 -0.15 9 0.23 > 6 > 15 1 1 acceptor 1 2 donor 1 4 cation 1 4 donor 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 2 3 10 cation 5 2 3 8 9 10 rings 6 11 16 17 18 19 20 rings 6 21 22 23 26 27 28 rings 6 25 29 30 31 32 33 rings 6 8 9 12 13 14 15 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 19 > 04272D1F00000001 > 131.1158 > 76.233 > 10 15 17531243938063436551 10076449 9 14117800210733343089 10190206 1 17489594420660933281 10533779 1 18336825270487970541 10533779 47 15068614960465459360 11061554 47 18411129260800973268 11135609 99 9223219754837434945 11135926 11 17749379390834659366 11181472 205 18411419475993335922 11386260 185 15267050476370072130 11408170 132 18340779156833570078 11421887 21 18058454189042448737 11497681 19 10592049046091262355 11578821 258 18267584792227190444 11973864 220 18340777004417846272 12013929 2 18273218595998122190 12089408 11 18114460158875727582 12522641 68 18202279192011306135 12539765 74 18410300233412935750 13248334 5 18050569535109294647 14394314 77 18259983786000465645 15061470 23 18341611556572918240 15065858 18 17775284998320476854 15198563 99 16414933984608061352 15399244 5 18270668857701295488 15439362 3 18340489976021879095 15461852 350 17632008749910867615 15604295 49 18341888653786178648 1577012 14 18334006203049181427 15890870 6 18339642245021119401 16728433 281 17273988934944671089 1754908 1 13118001119237647636 1818759 1 8358258150795936304 19315958 150 18412268298300592119 20609170 92 17275108332445023151 20721686 146 18271244924669701965 20982279 24 14490741297002250504 21298829 104 18408324376362028213 21362267 2 16916492793025673024 21362267 313 18411413996390305778 21585482 111 18335417912314508701 21781055 127 17894926118218423574 21792938 703 11167645608225440461 21792965 68 18343306946586647233 21927370 108 14345788336162320670 23516275 100 17901381196631207125 23523787 8 15912750693606765391 23576562 1 16414337030997402369 24771293 8 18408886222735792645 2851757 41 9583218554377149125 306946 40 17060044974816932464 3178227 256 15140680289422566230 3633792 109 18343306942582323642 3711267 37 18336275599338707557 4169191 19 18335134268626454007 4339292 15 17058645386367221991 44280117 145 18196370540117508887 44389302 135 18334845114839900386 4461854 278 11530488817663959905 44802255 64 17131830972297733895 4516262 110 18188762852784418815 54039377 194 9655571912172176233 57303763 39 11025812989816204008 5758199 1 17894627080667076946 5937810 71 17632022962332235641 59521506 201 16229678224723785325 6328613 192 18409730656324170555 636775 72 18412263931051905993 636775 8 9295288348307667745 6698420 124 18040998501173740994 99344 41 18410575111066574286 9980921 7 18187358811027323541 > 643.37 38.19 3.33 0.89 36.1 0.63 0.03 35.63 2.48 -8.23 0.58 -0.47 0.23 -1.98 > 1438.157 > 341.7 > 2 5 10 $$$$