49790045 -OEChem-04192416383D 61 65 0 0 0 0 0 0 0999 V2000 0.2429 -5.5348 0.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4286 5.4050 1.3856 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 0.3498 -0.1382 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6086 1.3286 0.0516 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 -1.0432 -0.1590 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4326 -2.5081 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3928 -4.6270 0.3792 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9320 -0.3884 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2080 1.7760 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3398 -0.1136 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6398 1.9815 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6083 -0.1032 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9748 1.5775 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3027 -1.3936 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 0.7354 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 -1.0065 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 -1.4845 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 -1.8452 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2753 0.2838 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4321 -0.5999 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 -2.3718 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 -0.3238 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7844 -2.8951 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 -3.3151 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9791 1.1028 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9254 -1.2449 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4442 1.9761 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 1.6075 -1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5108 3.3540 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 2.9854 -1.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1122 3.8588 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 -5.6292 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 4.2653 1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7631 3.8402 2.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8613 -0.0855 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7596 -1.4702 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5239 2.2047 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0680 2.3183 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0603 -0.6023 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4517 -0.5699 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7296 1.5927 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8364 3.0597 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1870 2.6524 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1537 1.1822 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6989 1.1207 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 -2.0549 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7992 1.7383 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 -2.8460 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 0.9590 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2771 0.4548 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0757 -3.5206 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9899 -1.0676 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3788 -4.8753 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9981 1.5770 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0004 0.9421 -2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1140 3.3784 -2.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1698 4.9292 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 -6.6021 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 4.7263 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 3.1653 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1206 3.3561 2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 2 0 0 0 0 2 33 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 21 2 0 0 0 0 6 26 1 0 0 0 0 7 24 1 0 0 0 0 7 32 1 0 0 0 0 7 53 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 19 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > 49790045 > 1 > 1 18 9 14 19 16 15 6 13 8 4 12 11 17 20 5 3 7 10 2 > 47 1 -0.57 10 0.27 11 0.27 12 0.1 13 0.27 14 -0.15 15 -0.15 16 0.03 17 -0.03 18 -0.15 19 -0.15 2 -0.57 20 -0.18 21 0.14 22 -0.2 23 -0.15 24 0.15 25 0.05 26 0.08 27 -0.15 28 -0.15 29 0.09 3 -0.84 30 -0.15 31 -0.15 32 0.57 33 0.42 34 0.06 4 -0.81 46 0.15 47 0.15 48 0.15 49 0.15 5 0.33 50 0.15 51 0.15 52 0.15 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.06 6 -0.57 7 -0.54 8 0.37 9 0.37 > 7.2 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 7 donor 3 5 6 21 cation 5 5 6 21 22 26 rings 6 12 14 15 16 18 19 rings 6 25 27 28 29 30 31 rings 6 3 4 8 9 10 11 rings 6 5 17 20 21 23 24 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02F7BC5D00000001 > 116.8451 > 55.939 > 10165383 225 18188499085673033460 10411042 1 17759802546792734874 10673678 19 18335993042235291125 10675989 125 18272649099254773144 11059845 2 17834366271902138912 11331351 85 17984128272177113846 11374522 174 18042423467637035029 11456790 92 18187642458001900024 11966995 178 18271818930027425469 1200032 147 17459198550602860404 12124843 1 18056217983906895492 12925494 130 18336827606247695353 13878862 14 18335966619596921941 13944108 23 18409737261779001452 13965767 371 17899395753123370324 14068700 686 18265054824524422803 14675020 138 18270667771090926712 14790565 3 18338518654915417735 14931854 50 18200613483049639308 15322687 12 18341333396150521336 15351339 4 18343590629251051008 15439362 3 18337396062760718564 15484559 13 18272095998061437166 15890870 6 18409171039155160020 16120349 18 18409444757779259965 18681886 176 18270956843923091386 19053607 189 18118683459557103716 19301679 30 17613989704506221738 19319366 153 18413386544549066590 19427546 62 18334861631696308943 21033648 29 18193838377871276680 21049683 118 17822280340418686411 21133410 127 17967248736828837724 21133410 221 15329250132806858168 21133410 62 18192168185205924936 21344244 78 18049424956119962210 22122407 14 18342470205685564289 23522609 53 17987815008154114865 23559900 14 18411974732906177003 23845131 108 18263927798760960466 249057 3 18343021060647258470 255183 451 17839466587656319302 27425 322 18341615961832771479 3178227 256 18260827064881769994 354706 132 17905053899857677612 397830 11 17750251317352134185 4073 2 18113908161099863675 44317340 157 18412258441998955253 44555599 121 18199476476715890033 5109719 28 18410864286892766443 653340 110 17473827702864632274 6695519 79 18122933037933554699 6697151 62 17683215003581846311 9777508 108 17906174310669045642 9849439 229 18266733778484254376 > 663.06 17.47 7.4 1.16 45.68 3.8 0.04 -14.88 -3.71 -12.11 2.68 -1.28 -1.43 0.34 > 1459.26 > 359 > 2 5 10 $$$$