5281953 -OEChem-05102419373D 39 41 0 0 0 0 0 0 0999 V2000 -0.9315 0.8876 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1844 -2.6241 0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9938 0.6830 2.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 0.5202 -2.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9800 -1.7759 0.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 -2.8338 0.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3657 0.8843 -0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1987 2.9658 -0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 -0.2539 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 0.0422 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 -0.5000 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2948 0.7431 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6256 -1.5103 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 -1.7150 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9864 0.1430 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9770 0.2242 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3173 -0.5862 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 1.9103 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3431 0.5068 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3525 0.4252 -1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0308 0.6071 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4511 1.8284 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0790 0.5825 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -0.4765 2.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5830 -0.6781 -2.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4641 0.0040 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4474 0.1489 2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5716 2.8820 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1646 0.5170 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -2.3543 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3527 -2.5148 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6649 0.9579 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1409 2.7242 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7799 -1.2053 3.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0507 -0.1723 3.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3094 -0.9293 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1075 -0.4321 -3.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3020 -1.1065 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 -1.4075 -3.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 30 1 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 20 1 0 0 0 0 4 25 1 0 0 0 0 5 17 1 0 0 0 0 5 31 1 0 0 0 0 6 14 2 0 0 0 0 7 21 1 0 0 0 0 7 32 1 0 0 0 0 8 22 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 15 20 1 0 0 0 0 15 26 1 0 0 0 0 16 19 2 0 0 0 0 16 27 1 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 23 29 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 5281953 > 0.6 > 1 3 2 4 > 33 1 -0.16 10 0.03 11 0.09 12 0.08 13 0.09 14 0.47 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.53 20 0.08 21 0.08 22 0.08 23 -0.15 24 0.28 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.45 31 0.45 32 0.45 33 0.45 4 -0.36 5 -0.53 6 -0.57 7 -0.53 8 -0.53 9 0.05 > 3 > 11 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 6 1 9 11 12 13 14 rings 6 10 15 16 19 20 21 rings 6 11 12 17 18 22 23 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 126 > 005098A100000001 > 96.2587 > 55.851 > 10319926 262 18270382958987514802 10411042 1 17833833055764843595 10498660 4 18411704249062123333 10670039 82 18261683583748393348 10912923 1 17530965795664985913 11552529 35 16662071324477505491 11796584 16 18342184341416047614 12107183 9 17754438080656240632 12236239 1 17748823042551121504 12390115 104 18270977730696737369 12403259 415 17988928881060076249 12422481 6 17679005028749315240 12616971 3 17240480278183507537 12730499 353 16702022028175672684 12788726 201 17462299236915826147 13140716 1 18048598415823579163 13544592 145 17988653986168539654 13631057 29 16011871863427678475 14294032 229 18262525785099204405 14386348 63 17775292698331395902 15131766 46 16299244573338801735 15238133 3 18261108530703959288 15842332 3 17531525490059713530 15880784 105 15140679207101299177 16752209 62 18336831990924176727 17349148 13 18187076282533404327 173720 79 18186791466525616707 18186145 218 17918001563505881963 20645477 70 16630538318993473702 21033648 29 17775280573275040968 21033650 10 18264226767376545608 21065201 7 18342463672344013342 22122407 14 16081092567527380077 22182313 1 17846502564256101790 22393880 68 17989490697311307455 23366157 5 17824824438711744979 23557571 272 18201722885406140776 23559900 14 18202009815550279004 3298306 158 18059303062598474118 341906 21 18411414020688609168 34797466 226 18202289138406002589 350125 39 18048317739008944413 38570 142 16661518188972585958 469060 322 18337409218224246385 495365 180 17632573825714747118 5104073 3 18265896848893988267 5281201 14 17418382389007644456 573450 72 18187918495544576315 7064713 232 18335132047443001069 77492 1 17603863446672274754 9981440 41 18335976485801484611 > 467.53 12.39 2.18 1.97 1.29 0.55 0.04 -3.93 -0.23 3.67 0.02 -5.62 0.1 0.51 > 1034.191 > 250.6 > 2 5 10 $$$$