56840760 -OEChem-04252405273D 47 50 0 1 0 0 0 0 0999 V2000 -4.0582 -2.3170 0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0871 -0.5471 0.7184 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4031 1.0732 -0.5095 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2645 0.8788 1.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 1.4082 -0.6271 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3989 1.0370 -2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1922 0.9114 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 1.3524 -1.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3163 0.8829 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 0.9809 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 -0.4897 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3341 1.7712 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 -0.2365 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2799 2.1376 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8295 -0.9741 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6827 -0.2421 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5997 1.2868 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8474 -0.0858 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7999 -1.4254 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 2.0333 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3708 -1.4518 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5109 -2.6211 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7980 -2.6339 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -3.1558 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0713 0.4268 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 2.5067 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8834 1.5986 -2.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5338 -0.0299 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2312 1.5114 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0775 -0.1395 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 2.4084 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 0.7337 -2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7407 -1.1387 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1557 2.8431 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 3.0948 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3412 2.0346 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 -1.4499 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0787 2.9040 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3806 -1.4886 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 -3.5377 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3601 -3.5624 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3243 -4.1892 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -3.0809 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6404 -2.9717 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9946 -0.1153 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2936 1.0900 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7942 0.9797 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 2 25 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 16 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 17 2 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 56840760 > 0.8 > 5 36 37 19 57 53 14 24 51 41 16 48 23 40 21 29 22 28 17 6 38 55 39 30 12 10 15 46 49 56 18 32 50 11 59 58 43 9 34 26 31 20 33 52 35 42 54 7 25 2 13 47 8 27 1 45 44 3 4 > 32 1 -0.36 10 0.1 11 -0.15 12 -0.15 14 -0.15 15 0.08 16 0.31 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.16 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.28 3 -0.84 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 5 0.14 7 0.37 8 0.37 9 -0.14 > 5 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 5 3 5 6 7 8 rings 6 13 16 19 21 22 23 rings 6 4 10 13 14 16 20 rings 6 9 11 12 15 17 18 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0363523800000005 > 117.0739 > 40.633 > 11370993 144 18341327795159479445 11405975 8 18342739593827692672 11552529 35 17987509480384307807 12107183 9 17911246009435824905 12236239 1 17968098664059687689 12596602 18 17203045291560023970 12633257 1 18201440259362409527 12778500 126 18059862718385267089 12788726 201 16845303704654039545 12892183 10 18271803557595557708 13402501 40 18334859368675597578 13533116 47 18413673499930057009 13551218 46 18409170991820608355 13583140 156 17988632047238571793 14211702 104 18042134313896998147 14341114 176 18342740697898018688 14341114 328 17560802147238016696 14347424 109 18272088266619254633 14420673 8 18265619783847201351 15250474 111 18267862976730808303 15361156 5 18114190764644858622 15475509 84 17845936204584575080 15799311 1 18337407001424930932 16126227 98 17835232730104604680 17349148 13 15719389499865422640 17844677 252 18341336604185142768 17857418 61 18411978074712226663 1813 80 17240204321991820556 18222031 100 17022906739493572332 19141452 34 18335701620214439253 193927 3 17530977877471462001 1979834 28 17703505485734215278 21065198 57 18411979139695674624 21065199 12 18412821365671174820 21197605 99 18267585882721381810 21673915 165 18337949094922613502 21792934 111 18336273354299666825 21859007 373 17970057856378589069 22122407 14 16558756749597639771 23559900 14 18412538825568922752 312425 54 18413390942843030267 3178227 256 18342167887686136408 3383291 50 17967822699784858747 338550 245 18333736835553402422 3421961 26 18340484470442211832 3633792 109 18338503146505566781 404807 14 17335354731547937103 4073 2 18262802989954711154 4340502 62 18272647970125831216 5104073 3 18270677563299661952 5924683 9 18129656534589422567 6823239 73 18059307469978341390 8863177 126 18337952299427210758 9709674 26 18261958543402068818 > 492.79 15.15 2.93 1.17 9.94 1.99 -0.48 3.52 6.57 -1.64 -0.13 -0.12 -0.49 0.37 > 1081.222 > 267.9 > 2 5 10 $$$$