56846688 -OEChem-04192418143D 49 52 0 1 0 0 0 0 0999 V2000 4.8363 -0.0593 2.7425 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 0.5214 0.8951 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6477 0.6017 -1.3966 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.5979 -0.8305 1.2135 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6487 0.1162 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 0.8810 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5215 -0.3934 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9589 0.8239 -2.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8089 -1.2620 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 1.0205 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8099 -1.6973 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4394 0.4960 1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9356 -0.1491 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7576 2.2850 -3.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -2.1934 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 2.4106 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9743 -3.0682 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2541 1.3913 1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2421 -0.2147 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9363 0.1415 -1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 -3.5586 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1523 3.2843 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1757 -3.9966 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1187 2.7732 1.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5492 0.0099 1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2434 0.3663 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5499 0.3005 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 1.3350 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 1.6123 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 -1.1162 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 -0.8716 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 0.2058 -3.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 0.5287 -3.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 2.4066 -4.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 2.6792 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 2.9277 -2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 -1.9091 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5473 2.8534 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7423 -3.4365 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0184 1.0155 2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -0.4391 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7093 0.1974 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5801 -4.2766 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0338 4.3576 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3318 -5.0599 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7671 3.4463 2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0132 0.5921 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 -0.2708 3.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3839 0.7071 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 48 1 0 0 0 0 2 27 1 0 0 0 0 2 49 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 21 2 0 0 0 0 15 37 1 0 0 0 0 16 22 1 0 0 0 0 16 38 1 0 0 0 0 17 23 2 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 19 25 1 0 0 0 0 19 41 1 0 0 0 0 20 26 2 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 M END > 56846688 > 0.8 > 5 19 15 17 22 28 21 26 18 14 12 24 13 4 25 11 10 20 27 2 23 6 16 8 3 1 9 7 > 37 1 -0.53 11 0.31 12 0.31 13 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.08 3 -0.84 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.45 49 0.45 5 0.1 6 0.37 7 0.14 8 0.37 > 5 > 8 1 1 donor 1 2 donor 1 3 cation 1 4 acceptor 6 10 12 16 18 22 24 rings 6 13 19 20 25 26 27 rings 6 4 5 9 10 11 12 rings 6 9 11 15 17 21 23 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 18 > 0363696000000005 > 108.3139 > 40.662 > 10074138 170 18338243751523396899 10319926 262 18343305847460368406 10928967 22 17676762115982712178 11370993 144 18273496745900181350 11552529 35 18339633564116753986 11582403 64 17487898891794298581 11725454 13 17346042152019994221 12128747 34 17701278940111569862 12422481 6 17824266990331055786 12633257 1 18409171012805042332 12788726 201 18047774855122118135 13004483 165 18054227910751757231 13009979 54 18046640172028234863 13140716 1 18051142676697459607 13583140 156 17275106158737597198 14068700 675 18194955469216543863 14178342 30 18410581707687902598 14674994 50 18196071456228319031 14844126 61 18338239387562408339 14856354 85 18341898541206153708 15183329 4 13686308967985218356 15230672 131 18194981651812538518 15338160 23 18270402818789930464 15537594 2 17603312548750500998 16994733 274 16127816232824715977 17780758 139 18336824286111277666 17980427 26 17696751065297231445 19377110 9 17749669701434349412 20554085 129 18198895917085156473 21033648 29 18198638648074633857 212916 134 18270687454661883761 21756936 100 18059848446704638524 22149856 69 17618551664718481569 23559900 14 17985014542651097990 2838139 119 16629401324875486049 376196 1 17129308541561638377 508706 21 18059569221942599194 5104073 3 18338502115802761946 5364581 5 17985538086686442408 602551 16 18340491161975281422 6371380 46 17981899544800811014 7064713 232 18337965514350159404 > 533.95 11.25 3.8 2.28 20.98 2.75 0.98 -3.78 -7.41 -6.9 0.06 0.54 -1.36 -0.77 > 1181.818 > 285.2 > 2 5 10 $$$$