70418256 -OEChem-03282410253D 40 41 0 1 0 0 0 0 0999 V2000 2.3932 2.6262 -0.7848 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5781 -2.6394 0.0484 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3787 0.0015 -1.4835 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 -1.3658 1.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5341 -0.4586 0.2213 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.5804 1.5853 0.4992 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3325 0.3041 0.5885 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7606 -0.3253 -0.6404 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -0.6647 -0.3627 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9331 0.1663 0.4148 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2080 0.9735 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 1.7329 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2814 -2.1509 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 -1.1489 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2693 0.1403 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 -0.9717 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1001 0.0230 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 1.3592 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 -0.9704 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8190 1.7022 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 -0.6275 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7412 0.7089 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8675 -0.3439 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0424 -0.2435 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1156 1.4146 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2566 1.1372 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 1.3867 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 2.7968 1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2687 2.0785 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 -2.2317 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 -0.8087 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3183 -2.3032 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 -2.7528 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 -2.5620 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2126 0.4300 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2857 0.3084 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 0.2686 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1459 2.7387 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0744 -1.3890 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7694 0.9759 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 0 0 0 0 7 15 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 10 15 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 70418256 > 0.8 > 1 61 12 76 73 79 52 47 11 25 83 5 69 53 32 63 17 62 4 77 84 74 36 85 2 55 70 71 33 56 35 57 58 39 24 54 75 34 29 87 67 60 46 64 80 13 45 21 44 27 15 30 16 50 38 7 42 72 68 86 82 31 28 19 23 48 43 37 26 81 66 40 6 59 10 78 9 3 22 14 65 41 49 20 51 18 8 > 28 1 -0.18 10 0.33 11 0.27 12 0.27 14 0.33 15 0.57 16 0.57 17 0.12 18 0.18 19 0.18 2 -0.18 20 -0.15 21 -0.15 22 -0.15 29 0.36 3 -0.57 35 0.37 36 0.37 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.81 6 -0.9 7 -0.8 8 -0.55 9 0.27 > 6.2 > 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 7 donor 1 8 donor 6 17 18 19 20 21 22 rings 6 5 6 9 10 11 12 rings > 22 > 2 > 0 > 0 > 0 > 0 > 1 > 9 > 04327F5000000001 > 65.0091 > 45.673 > 10595046 47 18343018908451560566 10688039 33 17603301523464568492 12107183 9 17764593110084465178 12166972 35 18272091582824805840 12236239 1 18411980260697592927 12467345 10 18411419518193701508 12507557 5 18334576871026775756 12788726 201 17632019646242501553 12916748 109 18271814501119155450 13167372 99 18341616958344012265 13533116 47 18411980222291170946 13583140 156 17748831817200897731 14251764 18 18410571778651305320 14341114 176 18411706473670170062 15196674 1 18338800125575581332 17492 89 18412831291478194350 200 152 18342736308610032805 20157964 124 18409448081076404342 20511986 3 18270947012162020093 21033648 29 17023451032124774037 21033650 10 16557375715595869136 21267235 1 18339933627759167190 23402539 116 18271239512404208230 23557571 272 17203336576263170120 23559900 14 18411978100286780274 300161 21 18408878551217495078 345986 75 17533190018126784160 34797466 226 17131839797706667132 351380 180 18335984241931827360 3545911 37 18411139134481614406 4073 2 18114750429655719738 4214541 1 18412546500479775516 4325135 7 18202282494049053237 4340502 62 17675929793975209667 465052 167 11025795384322881184 474 4 18260552259777630208 5104073 3 18335982068694272098 59755656 215 18334577911099977638 59755656 520 17603583057969512331 67856867 119 18340203123893014100 7495541 125 17203601614394640874 8272917 22 18411984646450461806 > 424.83 14.05 2.37 0.93 5.84 0.03 -0.01 -1.66 -0.31 -1.82 -0.07 0.5 -0.1 -0.99 > 866.816 > 245.4 > 2 5 10 $$$$