5768213 -OEChem-04192408573D 49 52 0 1 0 0 0 0 0999 V2000 2.2714 -2.5428 -1.6255 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9458 -3.1630 -0.0055 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 -3.8177 -0.0230 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9506 0.9238 -0.9257 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 2.2500 -0.9833 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8221 0.4843 0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7571 -0.4345 0.1869 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 1.3106 0.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 -0.4116 0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 0.3555 0.2706 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 -1.5616 0.4882 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0307 -1.1179 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 0.2430 0.7908 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1855 0.8803 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 -2.7982 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7549 0.7091 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0087 1.7860 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 0.8936 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8871 0.9659 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 1.2472 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8602 1.3708 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2415 1.3287 -1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 0.3883 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4124 -0.6004 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3295 1.4083 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8064 -0.5686 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7236 1.4403 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4620 0.4519 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5035 -0.7676 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8170 -0.6538 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.7848 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 -1.8801 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 -1.0315 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3614 0.1126 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 -1.1889 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 2.8580 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0068 0.8759 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8844 1.6575 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5644 1.5449 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 -0.4212 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9110 -1.3961 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8276 2.2062 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3431 -1.3408 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2301 2.2373 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6926 -1.0198 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9264 -1.5719 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6448 -0.3882 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4366 0.1395 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3723 -1.5952 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 22 1 0 0 0 0 5 20 2 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 18 1 0 0 0 0 9 35 1 0 0 0 0 10 20 1 0 0 0 0 10 23 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 5768213 > 1 > 1 13 7 24 29 21 22 15 10 3 31 25 6 16 18 23 2 19 4 27 20 32 26 12 30 11 9 28 5 8 17 14 > 38 1 -0.34 10 -0.55 11 0.37 13 0.43 14 0.49 15 1.02 16 -0.04 17 -0.14 18 0.11 19 -0.15 2 -0.34 20 0.62 21 -0.15 22 -0.01 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.34 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.36 7 -0.42 8 -0.7 9 -0.5 > 7.8 > 10 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 3 7 8 14 cation 5 4 16 19 21 22 rings 5 7 9 14 17 18 rings 6 23 24 25 26 27 28 rings 6 7 8 11 12 13 14 rings > 30 > 0 > 2 > 0 > 0 > 0 > 1 > 6 > 0058041500000001 > 93.2317 > 50.871 > 10 15 18260827115787744922 10050765 1 18122063104775893152 10162869 55 18337946892236977997 10165383 225 18412824712273319568 10319688 140 17630898105691255902 10835480 77 18262792965791666597 10906281 52 18115042839376345272 11135926 11 18339910567847835358 11181472 205 17201929129140984041 11315181 36 17603588543734538169 11719270 70 18409164399008886026 11963148 33 18334007328483996874 12166972 35 11458429033397510206 12730499 353 18413107239205534458 12838862 33 18337940268817269001 13073987 5 18270683061453860329 13383665 225 17970366840040718460 13533116 47 18201999902997894435 13617811 41 18336274496186227788 14118638 360 18343021052378817249 14251764 18 18408323289920113529 14251764 46 14345790556997846489 1454969 45 18335423495243946556 15537594 2 18060132137335783255 15728490 51 18272086141385948447 1577012 14 17917435273054478329 15840311 113 17603589669000113612 15927050 60 17689441903081458652 16990366 60 17904199231436416666 18335252 98 18408324385289384435 18365409 1 18199747118941003334 20771845 140 16702015332601792294 20771845 171 18040444274583662718 21049683 271 18409449214954077921 21344244 181 17632028472843796446 21360443 126 18261960742494253246 21521721 280 18272651290336284264 21623969 137 18409730642605929355 21781051 124 18335148592437740930 22149856 69 18339933601741794913 22224240 67 18342172297678318328 22899556 105 17842579353331647494 22956985 138 17900812748850108002 23516275 137 17131012917686909039 23559900 14 18408881867491625001 23569917 315 18339644422395893898 249057 25 13190346717008615239 3178227 256 18413388761348251664 4073 2 18260835856668574185 4173938 188 17845927567647773131 4325135 7 17822010925820879236 4340502 62 18412545410338745868 45377200 153 16271640200558839671 5486654 2 18412829101323636112 57359948 33 17749953250362923501 5758199 1 18272652359313402008 58260988 647 16557928723554231204 58902169 19 11891340876594859195 59755656 215 18411420600915960664 59755656 520 13183014112634247229 6081469 158 13262387861807277576 6669772 16 18131636665169284182 9962374 69 18189332532840329177 > 558.03 25.44 2.61 0.93 31.58 2.83 -0.09 -4.85 -0.09 -2.81 -0.62 -0.56 0.03 0.63 > 1217.352 > 304.6 > 2 5 10 $$$$