56749380 -OEChem-04262402393D 52 54 0 1 0 0 0 0 0999 V2000 -3.5516 0.1360 -1.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3854 -0.7870 0.2728 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.3292 -0.6076 0.7466 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1339 1.7561 0.3712 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0836 -0.8125 0.0511 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1149 -0.5599 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0282 -2.2204 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3268 -2.4723 -1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4738 -2.1640 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -0.4904 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7485 -0.1244 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9388 0.2105 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4732 -0.1442 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1724 0.5377 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 -0.0274 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0612 -0.4760 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 1.8545 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9145 0.4231 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2027 -0.1729 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5665 2.1577 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7845 -0.5255 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 1.1439 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9550 -0.0768 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2820 2.1546 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2159 1.2872 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 -0.0896 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 0.4800 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 -1.1973 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 -2.9665 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8267 -2.3587 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3894 -3.5162 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 -1.8488 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4568 -2.8857 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4097 -2.3220 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 0.3793 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 -1.3207 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3802 -0.8683 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5207 0.7345 -0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0308 -0.9488 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6916 1.0570 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1536 -0.6321 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3618 0.6937 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7895 -0.9928 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8742 -1.5060 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7390 2.6526 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8945 -0.9622 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7632 3.1829 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5709 -1.5874 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3441 1.3800 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6622 -0.7887 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4383 3.2280 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1216 1.6595 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 37 1 0 0 0 0 4 18 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 17 20 2 0 0 0 0 17 45 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > 56749380 > 1.4 > 1 8 54 12 9 22 14 31 40 38 28 13 20 39 33 15 44 45 56 18 34 3 47 16 55 7 6 46 27 32 48 5 25 2 21 57 58 30 10 26 4 36 29 35 51 23 50 49 37 52 41 42 11 19 43 53 17 24 > 32 1 -0.57 10 0.27 12 0.14 13 0.57 14 -0.14 15 0.2 16 -0.15 17 -0.15 18 0.17 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 3 -0.73 37 0.37 4 -0.62 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.3 50 0.15 51 0.15 52 0.15 6 0.27 9 0.27 > 9.2 > 7 1 1 acceptor 1 2 cation 1 3 donor 1 4 acceptor 6 14 16 17 19 20 22 rings 6 2 5 6 7 8 9 rings 6 4 18 21 23 24 25 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 0361ED4400000001 > 44.7137 > 35.522 > 10 15 17022900146765784481 10066227 49 12966860013517139036 10369192 42 18411133628586684245 106641 1 13334740137329094142 10669705 176 18202284714420713719 10670039 82 15913331260967414715 10674148 151 12103847856935317199 10753850 27 9583522018715178234 10904742 90 18408321094864959458 11315181 36 18040152921303191673 11386260 185 16702018725678860088 12522641 24 17676764255130257298 12664476 115 17894909638539899276 13540713 4 13769300040613533098 13540713 5 13986384463621370131 13668630 136 12103851150631543888 13685833 64 8286199461261506683 14178184 131 8141782994674986137 14251757 52 18260828211605941456 14251764 18 17967248710804798453 14428016 204 18113340820776723172 1454969 45 18411981347303590209 14617042 71 15864365696499517380 14931854 50 17203611466864833072 15183329 4 15698004028653808342 15188451 53 10952059948942742310 15301273 46 17531248335883438626 15461852 350 18272367612051705087 15690457 1 11384115233157487484 15706992 2 17822021899219616832 15840311 113 18040719182338983284 15849732 13 18409168835382801836 15961568 22 18336827503279730829 16989713 51 17773026674140967479 1754908 1 11458427946412360820 1754911 235 18411979161312715469 17686467 74 17822290232693472177 17899979 19 18408888442949716737 1818759 1 9295293859141423728 18335252 114 18343018896205111584 18603816 31 8718531806503611721 190975 80 11097859597021345964 19611394 137 18189627214556892763 19841028 212 11383574264921144980 20105231 36 15554443038242567743 2026 5 12391527360170447516 20505436 4 18260823817628337114 21095123 293 17821733853687145428 21344244 246 14764082125244890580 21585482 111 18264488387036724557 22149856 69 13623802783732637410 22224240 67 16008746926827474386 23576562 1 18198336458570777333 24771293 8 18260548897166845837 249057 3 15913322520250056588 2835820 33 18114467868579804027 3103668 31 17272554286897839423 3178227 256 11674882186465007968 335352 9 17989489637107986282 3383291 50 8646766707595317437 3627633 1 17691402336013034662 3711267 37 18188223078005515556 4073 2 18334577928459766755 4169191 19 18410293576023241649 437795 83 18200312118232458961 5104073 3 14202269109907127737 5219985 9 7925911478256101926 5283156 175 10952056654027690578 5758199 1 17095522893964632739 59682541 35 16370730335610482241 59682541 52 16702306741948147334 6126387 218 11241963781470371039 636775 72 17895752895234165405 6438161 24 11024105447598397280 9689198 14 18186524315175096104 9953998 17 15864073195328959225 9962374 69 12180140812496294491 > 493.68 30.44 2.14 1.1 3.22 0.13 -0.03 -20.58 6.99 0.17 0.66 0.38 0.08 -0.43 > 1028.435 > 277.9 > 2 5 10 $$$$