68336675 -OEChem-04232422363D 39 42 0 0 0 0 0 0 0999 V2000 0.0972 1.3434 -0.5960 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0396 3.0514 1.4651 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3788 -0.1857 -0.4574 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 -1.8773 0.1066 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8519 3.6736 0.3034 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 -2.1490 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1089 -0.7799 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3301 -2.6628 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -0.5612 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 0.0320 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 0.2094 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 -2.9979 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4664 -4.0229 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 1.1053 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 -4.3542 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 -4.8671 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6650 1.2714 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4413 -0.1085 -1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8431 2.0158 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6195 0.6356 -1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8204 1.6979 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8843 1.6344 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3481 1.8589 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 2.9115 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8681 3.1259 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 -0.7714 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1036 -2.6334 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 -4.4492 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 -5.0070 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5050 -5.9241 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9142 1.5276 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3013 -0.9305 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3801 0.3886 -1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7425 2.2699 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3150 1.0750 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 1.4831 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1240 3.3698 -1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 3.7515 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9060 3.4536 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 19 1 0 0 0 0 2 39 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 3 26 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 24 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 10 2 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 M END > 68336675 > 0.6 > 1 41 16 4 22 44 17 27 13 19 7 45 5 36 23 3 40 8 35 20 43 6 24 28 18 34 15 14 42 21 39 37 33 12 31 26 11 29 10 9 32 38 25 30 2 > 37 1 -0.19 10 0.19 12 -0.15 13 -0.15 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 0.16 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.6 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.62 5 -0.62 7 0.1 8 0.31 9 0.31 > 3 > 9 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 1 5 acceptor 6 11 17 18 19 20 21 rings 6 4 6 7 8 9 10 rings 6 5 14 22 23 24 25 rings 6 6 8 12 13 15 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 0412BC2300000001 > 95.6897 > 45.703 > 10165383 225 18261690202620186932 10319926 262 17765136664804971640 10411042 1 17617093603717695079 10937287 8 18337391642368932644 1100329 8 18410292476517232802 11056379 131 17687756347407551228 11578080 2 12481402432466391142 11582403 64 17242981723118829389 12173636 292 18194399124521416308 12553582 1 17617375087363468183 12788726 201 17834659870605992158 13134695 92 17831860153419470759 13140716 1 18335419067032632418 13540713 5 18058441007824207565 13583140 156 18048615720262658593 13590594 115 17617944629821949113 138480 1 17977664212692886966 13878862 14 17974553716443587805 13955234 65 18336828568278152491 13965767 371 18041546005976593452 14790565 3 18409456856217199796 14848178 96 18411134744788375829 14955137 171 17692268343553930531 15042514 8 17542792361618960298 15230672 131 18262243322437426676 15664445 248 17840036139137673654 15842332 3 17986943069288327389 17868525 174 17833830465350691217 17980427 23 17269731556927585853 17980427 26 18340474586994561828 1813 80 17550950291352354567 18785283 64 18261961725804120971 19301679 30 16535674337277978195 20510252 161 17980765153173638866 20739085 24 18187083923386057196 21033648 29 18267865171274843992 21041028 32 17256532915820466475 21344244 78 17837196092007107001 21796203 349 17689467912901945027 22113638 7 17044018187470724369 2255824 54 18267582403633964983 22907989 373 17688594178950967444 23366157 5 18264202513606307443 23559900 14 18194669389966105395 23845131 108 18335709360078141195 24771293 8 18055619635038520658 283562 15 18122060077156414751 3091708 16 9261370583232926778 345986 75 16816296148261699163 3886686 26 18050531271365701882 4409770 3 17759227888430754511 458136 41 18335991878114660981 469060 322 18118418469354705211 474 4 18410569553067149969 633830 44 18343868796764865821 6443956 14 17832141619647815814 7808743 9 17974851971577844660 79837 15 18264773344655873106 84936 182 18342735191602180849 90316 7 17184192180596095458 9981440 41 18337944705470961689 > 486.4 8.28 6.34 1.02 5.48 6.39 0.02 -11.07 -1.11 -5.66 1.89 0.38 -0.58 -0.8 > 1096.374 > 255 > 2 5 10 $$$$