4197405 -OEChem-04262416293D 47 49 0 0 0 0 0 0 0999 V2000 1.6307 0.2788 1.9783 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 -1.0436 0.9763 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 1.0921 0.8997 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 1.4000 -0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3493 -0.9312 -0.1138 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9608 3.3968 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 2.9887 -1.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 2.6248 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7692 1.5170 -1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5236 0.3161 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9994 -0.8705 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 -1.7824 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 0.0591 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6612 -0.1729 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3025 -1.6615 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9570 0.1782 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6062 0.3963 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3323 -0.6042 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0058 -0.9506 -1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3567 -1.1687 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9838 0.7927 1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3032 -2.1250 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7722 -0.8518 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5104 -1.7667 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1465 -1.1112 0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9830 3.0628 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9799 4.4764 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 3.1537 -2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 3.5574 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5649 3.1591 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 2.4006 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 0.8812 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7903 1.1891 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7047 -1.7742 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5553 -2.6523 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3124 1.0010 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2809 -1.3767 -1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6323 -1.7741 -2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5246 1.3766 2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5969 0.0183 1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6286 1.4740 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8939 -1.4860 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2903 0.0907 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2634 -1.3642 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1956 -2.6546 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5194 -1.9615 -0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7002 -0.6559 1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 15 1 0 0 0 0 2 25 1 0 0 0 0 3 13 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 3 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 22 2 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 4197405 > 0.8 > 1 43 23 36 32 17 30 19 35 15 14 27 21 24 34 22 18 37 16 9 31 28 44 26 41 42 11 33 40 10 38 5 3 39 25 20 2 7 29 6 4 13 12 8 > 31 1 -0.57 10 0.62 11 0.12 12 -0.11 13 0.54 14 0.09 15 0.09 16 -0.14 17 -0.15 18 -0.14 19 -0.15 2 -0.28 20 -0.15 21 0.14 22 -0.15 23 0.14 24 -0.15 25 -0.01 3 -0.57 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.66 45 0.15 46 0.15 47 0.15 5 -0.54 8 0.3 9 0.3 > 7 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 5 2 15 22 24 25 rings 5 4 6 7 8 9 rings 6 14 16 17 18 19 20 rings > 25 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 00400C1D00000001 > 71.5835 > 35.53 > 10366900 7 17022900125718157483 10937287 8 17542510886653020396 11405975 8 18261680354434185291 11578080 2 16807887440141079536 12107698 1 18261390014681801173 12166972 35 18272370858213394832 12236239 1 18060700576637470019 12403259 415 16732984241396492117 12616971 3 18343028791951790265 13009979 54 18130236977237700400 13149001 5 17822590386003081226 13590594 115 18261959535487253700 14170010 4 18409726292210311760 14556957 393 17607559872291045790 14739800 52 17559386053566195664 14863182 85 17203615865391840478 15021287 119 18337121068589159161 15238133 3 17417541237222069417 15849732 13 17989485204264257598 17492 54 18115889502527368030 17844677 252 18187363225641663037 1813 80 18337957779615323294 18186145 218 17748824137936593787 18222031 100 18337671923914577090 18785283 64 18188216519315270860 20554085 129 17842551019237326880 20612939 158 18409166636475584221 21033648 29 17772731815132610289 21267235 1 18060701693709073839 21503847 285 18259702294192175297 21709351 56 18410569549120141247 22149856 69 18270971267056086211 22182313 1 17896293910087615724 23557571 272 15267076791296979992 23559900 14 18335418002012443067 23569943 247 17979356365336880579 24771293 8 18343013416069428784 25147074 1 18202014226207723225 3004659 81 18413382134171255683 312423 11 18341904004198975073 338550 245 17988639718198031631 3411729 13 18188487016772700512 350125 39 18340772550604389785 3633792 109 18338783564914729671 46194498 28 18259980491781590725 465052 167 14908180829257518374 474 4 18188489215389481757 5104073 3 18130511924650059499 5281201 14 18114176441356448029 633830 44 18259981587773652379 67856867 119 18200871876428287721 6823239 73 16008754640504335277 7495541 125 17676780828517105482 90127 26 17822006515532985973 9841814 1 18040707065914409840 9971528 1 18342453725563466810 9981440 41 17619059973063565280 > 486.92 13.9 2.85 1.43 16.11 2.53 0.01 -5.78 -0.04 -5.12 1.09 0.26 0.44 -1.58 > 1055.68 > 267.6 > 2 5 10 $$$$