71180762 -OEChem-04272400243D 46 50 0 0 0 0 0 0 0999 V2000 2.4303 -1.0913 -0.2331 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7998 1.1706 0.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 2.5152 1.2068 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5490 -1.6255 -0.2666 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0969 -0.5615 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6667 -0.6904 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9790 -0.1071 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 0.2454 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 0.3772 0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -0.9545 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3599 -0.0071 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1411 -1.8834 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4728 1.2736 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 -0.9123 1.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2345 -2.0066 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 0.2502 -1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8179 -0.3645 1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9273 -0.8139 2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2421 0.4473 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2033 -0.0216 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4116 0.6997 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7695 0.7980 -2.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 -0.1760 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 3.7545 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 0.9108 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2296 -1.4120 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7687 0.7309 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2862 -0.5457 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2439 1.3056 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7858 -2.7323 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 -1.2651 2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 -2.9509 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 0.1921 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8751 -0.2955 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2947 -1.0871 3.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3076 0.5322 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0448 0.9730 -3.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4623 1.1480 -3.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 2.4977 1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7251 3.9155 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6457 3.7943 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 4.5833 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9895 1.9069 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6811 -2.3060 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4046 1.5630 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3420 -0.7390 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 20 2 0 0 0 0 2 13 2 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 3 24 1 0 0 0 0 3 39 1 0 0 0 0 4 26 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 2 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 11 19 2 0 0 0 0 12 15 2 0 0 0 0 12 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 71180762 > 0.8 > 1 6 7 4 5 8 3 2 > 37 1 -0.62 10 0.31 12 -0.15 13 0.41 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 0.62 21 -0.15 22 -0.15 24 0.37 25 -0.15 26 0.16 27 -0.15 28 0.16 29 0.15 3 -0.87 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 0.4 4 -0.62 43 0.15 44 0.15 45 0.15 46 0.15 9 -0.15 > 3 > 9 1 3 donor 1 4 acceptor 3 1 2 20 cation 3 2 3 13 cation 6 1 2 8 10 13 20 rings 6 4 23 25 26 27 28 rings 6 5 7 11 14 17 18 rings 6 6 8 9 10 12 15 rings 6 7 11 16 19 21 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 043E21DA00000001 > 109.6293 > 45.871 > 10165383 225 18040437656044015833 10554248 39 18272376373732183550 10670039 82 16515399681999725815 10673678 19 17387151947507042860 10763959 59 18333728048171790052 10906281 52 17916045562870376382 11135926 11 18343305833969220990 11331351 85 16987736627113089864 11497681 19 17981325909222393247 11545043 162 17748831851597578867 11991303 11 18336549416505183838 12236239 1 16917066668145941227 12403259 415 18187922928262308785 12516196 113 18273497879692153512 12596602 18 14056997196685890997 12616971 3 17203334455034499281 12838862 33 18342164593350923528 13540713 4 18053094305135210570 13583140 156 18186799206036027315 13590594 115 18131073718545764801 13631057 29 12685391707244199969 13782708 43 18115595975218959779 13911987 19 18412258420371287359 14068700 675 17060336318832222448 14347329 18 17750218245313365653 14933364 13 17240486909723587686 15021287 119 17703798032941241433 15183329 4 18059853965516237134 15198563 99 18268156366564619972 15419008 47 18040718082595772797 17349148 13 17632578266225446067 17844677 252 16950575405915013206 20567600 75 17894633634270296682 21033648 144 18128809927209300925 21033648 29 18114451357886507225 21236236 1 18270968937986228416 21267235 1 18341065034362832922 21424621 283 15502375630206372124 21641784 216 18264228953826649340 21709351 56 18342734174048379055 21792934 111 18342732997649340112 21792961 116 18260268508695281426 23081809 10 17203613692227740394 23402539 116 17775569727716385354 23522609 53 16915967195421298440 23536379 177 16732702744755216530 23559900 14 18130499859591020128 23569914 2 16810625257858922220 23569943 247 17559684923545947262 23576562 1 18266734860778837173 24771293 8 17489300924213426040 24771750 20 17977397354002140252 249057 3 15482672369204666099 3178227 256 18339661012983666243 335352 9 18271812344992805910 4073 2 15647062564270448554 4098825 35 16588019074998083210 4169191 19 17986952050002530264 5171179 24 17346300618504259289 5265222 85 17169289198393488042 57527295 17 18264752295996958167 59755656 520 18271811246035748159 6086070 43 18339909506969813811 7808743 9 16588295052390229573 9849439 229 15940038274195167973 > 556.3 18.02 2.11 1.76 13.23 1.46 -0.31 -0.84 -5.75 1.54 0.73 -3.55 0.56 2.56 > 1264.646 > 284.2 > 2 5 10 $$$$