70698663 -OEChem-03282406403D 24 26 0 0 0 0 0 0 0999 V2000 -2.7440 1.8360 -0.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 -0.8628 0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 2.1884 0.0539 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3281 -2.2101 0.2881 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 -0.4997 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2655 0.7949 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3478 1.8193 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 -0.0476 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7638 1.3652 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7695 -1.4589 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6294 1.1112 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0190 -2.1483 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -0.9228 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 -1.1253 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 0.1605 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0829 1.4391 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8850 2.7423 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 3.1683 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 -2.4679 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 2.1037 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3719 -3.0058 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7830 -0.6749 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 -1.8700 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5983 0.4213 -0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 12 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > 70698663 > 0.4 > 1 2 > 22 1 -0.57 10 -0.15 11 -0.15 12 0.04 13 0.08 14 -0.15 15 -0.15 18 0.37 19 0.15 2 0.33 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.73 4 -0.57 5 -0.02 6 -0.14 7 0.44 8 -0.24 9 0.71 > 0.4 > 6 1 1 acceptor 1 3 donor 3 2 4 12 cation 5 2 4 8 12 13 rings 6 5 6 10 11 14 15 rings 7 2 3 5 6 7 8 9 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0436C6A700000001 > 43.2952 > 30.497 > 10608611 8 18411415137612149524 10967382 1 18194966231813347170 11206711 2 18410294739273388430 12138202 97 18261948557434131620 12524768 44 17906163302393630883 12716758 59 18337389344571790450 12730499 353 17684082484155009717 13140716 1 18340206280477335522 13380535 76 18268423534355491622 15219456 202 18342736334279642304 15775835 57 17823420387984418932 161256 15 18196650924134816648 16945 1 18336825406775838986 17357779 13 18193540371918203135 17844478 74 18261968439006640827 20201158 50 18341613749897771478 20510252 161 18412547604244205337 20588541 1 18267589185292042003 20645476 183 17823142232848687934 21501502 16 18410858763227063754 22721475 48 18340211911105542138 22802520 49 18343585109890215380 2334 1 18411980282061601186 23559900 14 18270115700832659402 25 1 18049998896725466029 2748010 2 18341891926386863692 3312278 4 18412268315896380522 353137 74 18196089932797395056 6333449 129 18410575058914419708 7364860 26 17693381448293918337 81228 2 18261391204245200593 8809292 202 18410862018918035538 > 287.88 4.82 2.49 0.76 1.84 0.08 0 -0.61 -0.72 -1.22 0.1 -0.04 0.16 0.77 > 641.897 > 152.4 > 2 5 10 $$$$