71482719 -OEChem-04252403463D 46 49 0 0 0 0 0 0 0999 V2000 -3.1924 -1.4107 1.8416 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2349 0.0678 0.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 0.3341 -1.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4923 -0.1336 0.7933 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 0.1755 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 -1.0964 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7541 1.2927 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8992 -1.2063 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9444 1.0892 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3778 0.2640 -0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1145 -2.2363 -1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 2.5824 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1069 0.8610 -2.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4661 -2.4700 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 2.1975 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6475 -0.5470 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4025 1.0060 -1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7015 -3.4882 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 3.6739 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 -0.6156 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8797 -3.6050 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 3.4807 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 0.9371 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 0.1263 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 -2.1359 2.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2238 0.8570 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1995 -2.1820 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 2.7789 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 0.6536 -3.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5848 0.3742 -3.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0424 1.9447 -2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 -2.5875 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4811 2.0721 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 -1.1033 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2393 1.6621 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 -4.3667 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4164 4.6683 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3463 -4.5772 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 4.3255 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4419 1.5428 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4704 -2.7154 3.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3195 -1.4652 2.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6869 -2.8569 1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1710 0.6889 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3721 0.5359 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0036 1.9272 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 11 27 1 0 0 0 0 12 19 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 21 2 0 0 0 0 14 32 1 0 0 0 0 15 22 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 23 2 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 22 2 0 0 0 0 19 37 1 0 0 0 0 20 24 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 71482719 > 0.8 > 1 4 7 3 8 6 5 2 > 35 1 -0.36 10 0.1 11 -0.15 12 -0.15 13 0.37 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.28 26 0.28 27 0.15 28 0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 5 0.1 8 0.31 9 0.31 > 4 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 6 10 16 17 20 23 24 rings 6 4 5 6 7 8 9 rings 6 6 8 11 14 18 21 rings 6 7 9 12 15 19 22 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0442BD5F00000001 > 130.2493 > 40.663 > 10165383 225 18336833103932786044 10366900 7 18408613551835188589 10498660 4 13542194848907566827 11370993 70 18267582596891279595 114674 6 18260829254745366059 11582403 64 16382469825375840404 11640471 11 17203040884759982796 12293681 4 17548126736791053412 12553582 1 18127395771073567126 12633257 1 18041826419753361097 12788726 201 17473827221596498490 13134695 92 18340486643221189550 13140716 1 18269546316358650852 13402501 40 18187928322256195715 13533116 47 18410581661080870547 13583140 156 18342463694298416897 14790565 3 18341045298920179256 14955137 171 18412827976332413258 15003188 3 18187652353733234507 16752209 62 16298667175458248079 1813 80 17416139274092475814 20157964 124 18343297077189722197 20715895 44 17343231714944112841 20832881 197 18047190752839353299 21033648 29 17822276978071560525 21344244 78 17845639344817946161 21756936 100 17625817537342587560 21859007 373 17677596581189932509 23419403 2 18117258290628285580 23559900 14 18113911467575256975 23845131 108 18124019393617059251 3493558 16 16912291279062878593 35225 105 17196011887523370418 3797600 57 16986594410356268951 394222 165 17775568679855167221 474 4 18201715201720191305 49207404 50 18191588759699926840 495365 180 18342174500943832561 5104073 3 18339935861748543937 57527293 21 17241593104384143296 6443956 14 18266180530465984550 81228 2 17474957523928734884 8272917 22 18272651246647827301 8988823 20 18341892974875764487 9709674 26 18334017202998282251 9981440 41 18125148583864697921 > 513.37 8.74 4.18 1.74 13 0.11 -0.17 -1.02 2.78 -6.24 0.71 0.77 0.23 2.16 > 1145.122 > 273.6 > 2 5 10 $$$$