70698649 -OEChem-04262412403D 40 44 0 0 0 0 0 0 0999 V2000 -1.8198 1.2326 -0.0473 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 -1.5568 0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 2.8581 -0.0612 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5952 0.6052 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0103 0.4905 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5152 -0.8368 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3176 1.6377 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 -0.9116 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5975 2.5807 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7945 -1.5229 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7434 1.5111 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2654 1.0991 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0214 -1.6946 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4037 0.2951 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2833 -1.0950 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -1.8205 1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3895 -1.8740 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4635 1.4391 -1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4124 1.4596 1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6693 -2.4692 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 -2.5226 -1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8526 1.3154 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8014 1.3361 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2643 -2.8202 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5215 1.2639 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3886 3.3175 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3863 2.1768 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9488 -2.7788 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3894 0.7518 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1756 -1.7139 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 -1.5522 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 -1.6467 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9573 1.4777 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 1.5147 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1679 -2.6998 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0883 -2.7948 -2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 1.2581 -2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 1.2948 2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2263 -3.3241 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6029 1.1664 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 12 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 9 26 1 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 19 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 21 2 0 0 0 0 17 32 1 0 0 0 0 18 22 1 0 0 0 0 18 33 1 0 0 0 0 19 23 2 0 0 0 0 19 34 1 0 0 0 0 20 24 2 0 0 0 0 20 35 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 25 2 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 70698649 > 0.6 > 1 > 40 1 0.33 10 0.09 11 0.05 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.63 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 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 0.15 4 -0.24 40 0.15 5 -0.02 6 0.45 7 0.17 8 0.18 9 0.04 > 2 > 7 1 2 acceptor 3 1 3 9 cation 5 1 3 4 7 9 rings 6 1 2 4 5 6 8 rings 6 10 16 17 20 21 24 rings 6 11 18 19 22 23 25 rings 6 5 8 12 13 14 15 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0436C69900000001 > 80.3648 > 35.65 > 10906281 52 18116166617200169417 10967382 1 18410575123328334095 11578080 2 17242155865184508910 11963148 33 18191018122188582395 12236239 1 17677044754685017604 12422481 6 18195217015549931906 12592029 89 18335985371212639144 13140716 1 17907014328888982977 13224815 77 18413388726592380233 14223421 5 18339637845871886124 14790565 3 18121223335506264805 14863182 85 18337115652234179790 15081414 286 18410864261081043513 15196674 1 18410293580265188385 15536298 74 18412545392636812363 15664445 248 18335712684066888804 1601671 61 18410856607101006545 17909252 39 18129960970366508070 1813 80 17313107436656575669 18681886 176 18191025801853422764 19591789 44 18050006898180719595 20028762 73 17696475457151823871 20567600 347 18335140921098440970 20600515 1 17403723464216198834 20691752 17 17459199490393082376 20739085 24 18194144961695778761 20775438 99 17540492922270115485 20905425 154 18341054025765268756 21033648 29 14548740560999840841 21421861 104 18114456760596332290 21452121 103 18342172263171107666 21792934 111 18338230458957954257 22182313 1 18261944146988333829 23184049 29 18265612082949013055 2334 1 18410293614456147687 23366157 5 18113904810423498446 23558518 356 18191031105636665601 23559900 14 18338233743642688287 23566358 2 18336824195706020165 3411729 13 18411132550391643472 34934 24 18341611559638407167 350125 39 18338237042425419788 460360 51 18264500498738341681 463206 1 18339358685803667127 465052 167 17677331743972020609 474 4 18041283261193602118 5104073 3 18411708652057217091 5265222 85 18196936802714229960 5895379 119 16986608441824255024 59755656 215 18410578388015286278 6138700 20 18410018737023931702 6823239 73 18128537059827099282 70251023 43 18267315226619447531 7364860 26 18343300332236816734 9709674 26 18335704966289719219 > 499.55 9.28 3.37 1.09 8.92 0.71 0.01 0.28 0.19 -2.44 -0.06 -1.23 0.19 0.14 > 1140.338 > 257.9 > 2 5 10 $$$$