3045400 -OEChem-04202404233D 48 51 0 1 0 0 0 0 0999 V2000 1.5506 3.1913 -1.4474 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7339 -1.5349 -1.3314 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7079 1.2638 1.1134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0763 -1.3325 -1.2676 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.9332 -1.6610 0.9914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2782 -1.7345 0.4474 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 -2.4084 -0.2657 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5307 -2.0479 1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 -2.8099 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 0.0005 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1596 0.4501 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 -0.4959 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2616 -1.6388 -2.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7386 0.9669 -1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2271 1.7900 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6366 -0.0985 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 2.3045 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3104 2.7139 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3622 -1.1565 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0511 0.7465 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5466 -0.5767 1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0638 -0.0816 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3927 1.1181 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8882 -0.2050 1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3111 0.6424 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5416 0.7750 1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3677 0.2292 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5911 1.5901 1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 -3.2777 -0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -2.9298 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -1.2676 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9418 -3.1412 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6004 -3.6509 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3312 -1.5075 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3023 -1.0030 -3.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -2.6765 -2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5297 0.6880 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0828 -1.4461 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 2.1257 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3602 3.7516 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3687 1.1123 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 -1.2309 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7236 1.7728 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6034 -0.5739 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3559 0.9308 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5395 0.8231 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1595 -0.1495 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6999 2.4074 2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 19 2 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 12 2 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 3045400 > 0.8 > 8 16 20 30 10 34 33 12 19 4 5 29 35 13 17 32 26 18 28 22 14 2 3 24 31 7 9 25 1 27 21 37 6 11 36 23 15 > 40 1 -0.19 10 0.1 11 0.09 12 0.28 13 0.37 14 -0.15 15 -0.15 16 0.09 17 0.19 18 -0.15 19 0.72 2 -0.57 20 -0.15 21 -0.15 22 -0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.01 28 -0.01 3 -0.28 37 0.15 38 0.37 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.7 6 -0.73 7 0.37 8 0.25 9 0.3 > 5.6 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 donor 5 3 22 26 27 28 rings 6 10 11 14 15 17 18 rings 6 16 20 21 23 24 25 rings 7 4 5 7 8 10 11 12 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 002E781800000008 > 93.7283 > 45.686 > 10006869 2 18264755572091900978 10165383 225 18059855087035256440 10906281 52 18264791920611324821 1100329 8 18262524813254478978 11112241 14 17844791775708386217 11112662 9 17060335240795164460 11578080 2 15050352011976875385 11646440 116 18337402582146527761 12011746 2 18410018702094636902 12035758 1 18186803595376208329 12403259 226 17906175044887361886 12633257 1 17895193358650095987 12969540 114 18340750585972586535 13140716 1 18191310587552845889 13402501 40 18411415112048022560 14020679 6 17531810271812849456 14170010 4 18408042893090788353 144659 39 17489029370252563615 14840074 17 18130783456281659357 14955137 171 18408609187958713161 15840311 113 17702398269066810673 17349148 13 18342751701889041557 1813 80 15140960638506240662 18785283 64 17968950819535327101 21033648 29 18114184099330550851 21304253 335 18342183224259943389 22182313 1 18263917757011001317 23559900 14 18042698203778486662 34797466 226 17489591134731330487 350125 39 18264485088627844074 3524813 1 18272083882148280618 3680242 22 17967816007159447057 392239 28 18262236620970114418 394222 165 16300391329665245206 4093350 32 17703797964358544205 445580 13 18202280265077175041 5104073 3 18190463745146847185 8509985 295 17894919529084255405 > 542.27 11.86 2.88 1.67 5.57 0.18 0.48 3.37 -5.12 -1.78 0.6 -0.55 -0.11 1.39 > 1191.878 > 292.5 > 2 5 10 $$$$