56642936 -OEChem-04252404323D 45 47 0 0 0 0 0 0 0999 V2000 8.4035 0.9643 0.0503 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7439 -3.4752 -0.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7315 0.6890 0.8709 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 -3.3472 -0.4337 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0128 -1.2124 -0.0383 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1746 -0.5252 0.0852 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1555 -0.4440 0.7899 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 -0.6196 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3976 -1.2199 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3770 1.7652 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7941 -1.3868 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -2.6269 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 -0.6505 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8580 2.8182 1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5424 1.7892 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7115 -2.8195 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5819 -0.6436 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5047 3.8951 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1888 2.8662 -1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6700 3.9190 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6862 -1.4251 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7618 0.6783 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1502 0.4371 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9703 -0.8849 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 1.2187 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2255 -1.2150 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0978 -0.8663 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5150 2.3219 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0982 0.9307 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 -3.1318 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0885 0.3834 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7359 2.8100 2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1683 0.9879 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8795 4.7149 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3156 2.8862 -2.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1730 4.7577 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 -2.1735 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5614 -2.4567 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 1.3094 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8268 -1.4984 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1141 2.2515 0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1555 -2.2687 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5801 2.5759 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1611 2.4524 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0199 3.0041 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 28 1 0 0 0 0 2 16 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 29 1 0 0 0 0 4 12 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 37 1 0 0 0 0 6 26 2 0 0 0 0 7 27 3 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 25 2 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 56642936 > 0.8 > 1 40 55 42 60 27 23 64 45 71 39 5 30 79 37 34 13 52 73 16 49 77 36 4 35 56 2 15 67 47 62 29 72 50 48 7 33 57 14 69 41 19 28 51 80 10 17 63 31 54 38 44 12 8 32 9 78 6 22 11 61 68 59 24 53 25 20 66 75 46 18 3 43 21 26 76 70 65 58 74 > 42 1 -0.36 10 0.1 11 0.08 12 0.38 13 -0.05 14 -0.15 15 -0.15 16 0.77 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.3 27 0.49 28 0.28 29 0.4 3 -0.6 30 0.06 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.06 5 -0.46 6 -0.49 7 -0.56 8 0.1 9 0.01 > 6 > 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 6 10 14 15 18 19 20 rings 6 17 21 22 23 24 25 rings 6 4 8 9 11 12 16 rings > 28 > 0 > 0 > 2 > 0 > 0 > 1 > 12 > 03604D7800000001 > 104.9994 > 60.953 > 10050765 1 18339080372097537790 100830 39 18410856542966686368 10290309 65 18201442441375231286 10369192 42 17917720071987573133 10411042 1 18051131686520156091 105312 117 18339364037664863991 10595046 47 18410292545305287914 10835480 77 18342172238160868076 11101153 10 18190746529598530916 11135609 187 18119803609483743709 11211813 15 18042670742633004421 12107183 9 17975406924365263410 12664476 115 18202280333960228088 13073987 5 18260548905435059290 13690498 29 18130217284934389527 14118638 360 18187080637662157610 14598715 104 18129648795406658104 14933364 13 18271812350153033962 15021287 119 16950570982252062996 15400415 2 18341897377376225670 15419008 42 17987239920211418390 15513586 35 17388570303662558093 16126227 98 18341337674217620481 17844677 252 18411989095967586162 20281389 69 18409451380317961554 20691028 202 18269557130670493704 21236236 1 18409449159339880021 23081809 10 17676490541159001230 23559900 14 18130502049787191634 23569914 2 17553713579296496968 249057 25 17749113339759949926 283562 15 18335416885885948651 32027 91 17769953285564150766 3418910 222 17825120456674242180 4073 2 18262524814262600050 4144715 1 18409460180606412650 5104073 3 17968374546751557410 5283173 99 18413108359986419970 5969126 39 18271236235898302903 6327066 14 18190457148104064509 636775 72 18337389465828550064 6698420 124 17985562047970986705 9831232 110 18199759055905624878 > 539.58 22.3 4.58 0.95 52.29 1.75 -0.18 11.54 0.71 -9.46 -0.75 -1.08 0.61 1.54 > 1166.515 > 290.4 > 2 5 10 $$$$