17337909 -OEChem-04252404103D 38 39 0 0 0 0 0 0 0999 V2000 1.0885 0.9253 -0.0167 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8231 1.6626 0.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 -2.6790 0.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0880 0.3488 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 -3.8420 -0.6294 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7308 -0.4426 0.0309 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 2.3911 -0.0363 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3934 0.0649 -0.0786 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9205 -1.5054 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 -1.5743 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0813 -0.3244 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 -0.2052 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 -2.6949 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 -2.7876 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7163 0.2832 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8939 1.3866 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3633 1.4981 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1416 2.2203 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1949 2.5937 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 3.7304 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5156 2.0848 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3968 0.7145 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3389 -3.8488 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3129 -3.5899 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 -2.5526 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1614 -2.9059 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0745 -0.6904 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6603 1.8694 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6953 1.8993 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8922 3.6312 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5034 4.0934 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 4.0639 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0295 4.1903 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4383 2.6464 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1086 -0.0979 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2739 -3.6036 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8434 -4.6597 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5665 -4.1503 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 14 2 0 0 0 0 6 15 2 0 0 0 0 7 16 2 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 17337909 > 0.8 > 1 61 10 60 28 25 57 7 19 43 51 4 49 14 16 52 40 36 55 47 45 59 34 53 29 37 15 41 3 20 63 42 27 26 9 24 31 33 39 22 44 13 23 17 11 30 12 56 48 58 21 32 5 18 38 46 6 35 8 62 50 2 54 > 26 1 -0.08 10 -0.09 11 0.1 12 -0.05 13 0.18 14 0.81 15 0.81 16 0.71 17 0.05 18 0.28 19 -0.15 2 -0.43 21 -0.15 22 -0.01 23 0.28 27 0.37 3 -0.43 30 0.15 34 0.15 35 0.15 4 -0.28 5 -0.57 6 -0.57 7 -0.57 8 -0.49 9 -0.18 > 8 > 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 1 9 10 11 12 rings 5 4 17 19 21 22 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 01088E3500000001 > 46.298 > 35.523 > 10050765 1 18338236085375693538 10090160 65 18336260133656781717 10411042 1 17329991811753636838 10493431 412 18410009970046653788 10835480 77 18191299387175807381 1100329 8 18265046942963977274 11578080 2 17058907026894282746 12107183 9 18335968815269208904 12390115 104 18196388115666476360 12788726 201 17974559509910734810 13583140 156 16443885220556645316 13590594 115 17690280838832370035 138480 1 17473825022531142187 14528608 73 18412825755180479645 14765038 42 18129682862933827329 14787075 74 18273207608569971757 14790565 3 18412266099440821233 15196674 1 18338516318768992199 16087824 20 18195807604236107247 18681886 176 18124588687696626090 19427546 62 18337674114115640021 20028762 73 18127399056655496407 21049683 118 18192687090238006112 21197605 99 18411144645542561291 21236236 1 18340768260047956159 21521721 280 18413395337106575825 21709351 56 18051684452345508909 23227448 37 18339080509588615396 23558518 356 18115591602989445290 23559900 14 17833263126272223091 239999 70 18057043506057520974 283562 15 17975124658993081586 335352 9 18410856517645204454 33824 294 18192432966103678211 350125 39 18265332807480887212 474 4 18340768130845353569 474229 33 18410011018566884283 5104073 3 18262524663511002969 5171179 24 17340959367225700321 5486654 2 18410859832795519293 621550 34 18116149961754748365 6327066 14 18337106869258837196 633830 44 18200028418039864573 7808743 9 18337949125277807976 9709674 26 18049166562671584563 9999458 23 18193558869883683774 > 436.98 11.17 4.94 0.63 1.93 2.85 0 -12.42 0.31 -0.94 0.15 0.03 0.1 0.51 > 915.505 > 249.1 > 2 5 10 $$$$