222757 -OEChem-05052419423D 56 60 0 1 0 0 0 0 0999 V2000 7.3485 1.4017 0.5749 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4231 -0.1741 -0.7459 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4059 0.8128 1.3653 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0161 0.6819 0.2241 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4566 -0.7268 -0.0588 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9406 -0.7928 0.1236 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2731 0.1847 -0.8909 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5172 0.3981 0.0251 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4027 1.6520 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3509 -1.6385 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 1.6153 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7335 -0.9639 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 -2.1994 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 1.2100 1.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 0.1033 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 -2.2254 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1177 -1.0580 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 1.1377 -1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2861 -1.1321 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 1.0471 -1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 -0.0854 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0080 0.3222 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4870 0.1916 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2568 1.1198 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0443 -0.8534 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6457 0.9974 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4333 -0.9756 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2339 -0.0502 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 -0.9814 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 -0.4948 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 -0.1639 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7547 0.3106 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7346 1.3902 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 2.6760 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3873 -2.6567 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0034 -1.7022 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4943 2.0876 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5122 2.2441 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1601 -0.8560 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4369 -1.5704 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 -2.9363 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5351 -2.5032 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1820 2.2110 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 1.2925 1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 0.5710 2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 -2.2169 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 -3.1660 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2687 1.1014 0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 2.0338 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7718 -2.0192 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 1.8665 -1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8104 1.9416 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4421 -1.5935 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2692 1.7183 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8917 -1.7929 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3154 -0.1458 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 48 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 222757 > 0.8 > 1 14 6 21 3 22 18 19 7 9 11 20 16 15 4 5 13 8 12 2 17 10 > 28 1 -0.68 15 -0.14 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.23 20 -0.15 21 0.08 22 0.63 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 48 0.4 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 7 0.14 8 0.28 > 4.4 > 8 1 1 acceptor 1 1 donor 1 3 acceptor 5 4 5 8 10 12 rings 6 15 17 18 19 20 21 rings 6 23 24 25 26 27 28 rings 6 4 5 6 7 9 11 rings 6 6 7 13 15 16 17 rings > 28 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 0003662500000001 > 103.6381 > 40.696 > 10 15 17749106716772750716 10162869 55 18336820988040611871 10165383 225 18411699907551196418 10299344 5 18411138038916748783 106641 1 18408323311051792219 10670039 82 14261361223822428611 10835480 77 11239415134871112378 11135609 127 13254494501848496882 11315181 36 18202001028764544419 11456790 92 18343294852132601346 11524674 6 16081092593502613227 11578080 2 17843107372130543704 11719270 70 18333449837533786899 11724838 91 18411417336397996039 11991303 11 14836113390943870613 12236239 1 18273496758721656343 12516196 113 18407761426424554549 12596602 18 18060139821639151427 13533116 47 18271525308566586682 13540713 4 17825377479884931903 13540713 5 17754183290195405958 13668630 136 12179843892142064433 13685833 64 17458063754894873036 13692114 37 18339919432676840003 13782708 43 16008748026703091763 13947934 56 18408604748518489799 14251764 18 18411138051917812349 14341114 176 18259982657262648438 14394314 77 18342462505025746689 14849402 71 18341894151048879545 15301273 46 17894629232028440949 15419008 145 18268423547610055544 15419008 47 16443057310018204813 15461852 350 17131823271674546733 15840311 113 18342177809003009020 15849732 13 14333405662269922817 20511986 3 18412256213227225047 21130935 74 18409730638564936435 21150785 3 8862941675962518597 21267235 1 18187364286656892686 21792934 111 18040428889161800917 22224240 67 18334856129816270515 23559900 14 13768221543991093989 23569917 315 18408611378762422827 23576562 1 12535042249435994017 24771293 8 18410014346839770869 3178227 256 18040154015807695384 335352 9 18334580153283948390 3383291 50 16660372485061355385 34797466 226 16200157620330513005 3663271 9 18271810090931690779 4073 2 18114750437734061867 4093350 32 17775008946806403622 4325135 7 18343864420651899215 4340502 62 18342176665328021870 465052 167 16950282901757672388 5104073 3 18189891088709845898 5385378 56 18411416181743227578 5758199 1 18412263943335193883 58260988 393 17560806485134121169 59682541 35 18333733550277603769 59755656 215 15574710279287836657 > 558.62 22.68 1.81 1.18 24.77 0.43 0.13 -2.5 7.69 -1.88 0 0.05 -0.4 -0.95 > 1228.583 > 298.3 > 2 5 10 $$$$