68480607 -OEChem-05052404563D 42 44 0 1 0 0 0 0 0999 V2000 4.1276 -1.2741 -1.9443 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 -0.3489 2.3181 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 2.9803 0.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0551 0.4721 -1.4534 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 2.3870 -1.4579 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5597 0.9150 -0.7310 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1990 -0.6848 0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 -2.9771 0.4201 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7878 -2.2493 0.7496 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6154 1.9230 -0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9297 2.3936 0.6899 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9205 -0.4098 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 -1.3866 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 1.2587 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7608 0.1677 -1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 -1.0748 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9221 3.4339 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 -2.6580 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 -1.9572 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0274 0.2676 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 -0.6189 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9753 0.9459 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8251 -1.2659 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0652 -0.8273 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9678 0.7373 1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0128 -0.1493 1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5079 1.5061 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3247 2.7745 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9506 1.5627 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 -1.8791 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9171 4.3071 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 3.8018 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 3.0230 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 -3.4841 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4184 3.2674 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9909 -3.2040 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 1.6475 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9828 -0.8511 -0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7667 -1.7205 1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5953 -0.4491 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8786 -1.5176 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9287 1.2667 2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 26 1 0 0 0 0 3 11 1 0 0 0 0 3 35 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 5 14 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 12 2 0 0 0 0 7 19 1 0 0 0 0 8 18 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 M END > 68480607 > 0.8 > 1 42 31 39 45 36 53 54 60 47 50 5 63 13 48 21 11 57 58 7 59 25 40 19 52 55 15 33 38 51 62 44 24 46 14 43 27 29 23 41 8 18 35 37 56 16 6 49 9 34 30 22 61 28 4 20 32 12 17 3 2 10 26 > 32 1 -0.19 10 0.3 11 0.28 12 0.43 13 0.03 14 0.62 15 0.09 16 -0.18 18 0.16 19 0.72 2 -0.19 20 0.08 21 0.19 22 -0.15 23 0.37 24 -0.15 25 -0.15 26 0.19 3 -0.68 30 0.15 34 0.15 35 0.4 36 0.4 37 0.15 4 -0.16 41 0.15 42 0.15 5 -0.57 6 -0.48 7 -0.62 8 -0.62 9 -0.87 > 5 > 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 9 donor 4 7 8 9 19 cation 6 20 21 22 24 25 26 rings 6 6 12 13 14 15 16 rings 6 7 8 12 13 18 19 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 0414EE5F00000001 > 75.292 > 45.706 > 10319926 262 18341889642071281154 11646440 116 18340783636684991075 12236239 1 17095237025679625886 12403259 415 17846503616981875926 12422481 6 18195838256968189027 12596602 18 18040990769863323456 12633257 1 17844804978828055434 12788726 201 18191604118481611745 12892183 10 18342449332001788034 13004483 165 18264208178805294989 13140716 1 18049447234067554111 13383661 66 14708077477807644105 13583140 156 17561081367731313694 14081887 123 18341615901697245507 14178342 30 18337397041301046965 14420673 8 18048308952197752538 14705955 166 18130784559776947336 15042514 8 18260266308980799805 15131766 46 15482095206618919738 15295992 7 17703217430598354384 17349148 13 18260832639411418095 1813 80 16950000323006483406 20642791 105 18334011684297674773 21033648 29 17775276154407528762 21713013 43 11891338604325069752 22182313 1 18341343184438920735 23557571 272 18342753900368848742 23559900 14 18268443484673624518 23845131 108 17764600820031400529 244849 19 17416984836750746964 25147074 1 17968395523118636532 312423 11 17895202138074854668 3886686 26 17830442886978653250 392239 28 18202008711865484297 4340502 62 18197787596569217545 5104073 3 18337659863878356808 58807428 26 18189617129166435898 6004065 56 18057318608289519679 602551 16 18335135380722348418 90316 7 17895468142416315852 > 482.99 11.46 3.33 1.54 6.52 1.42 0.15 -3.47 5.78 -5.54 0.71 1.94 0.33 0.62 > 1045.458 > 264.2 > 2 5 10 $$$$