13222208 -OEChem-04252403053D 51 55 0 0 0 0 0 0 0999 V2000 -1.6633 0.9822 2.1266 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8482 -0.0907 0.3014 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9261 3.4516 1.0677 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 -0.2577 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 -1.2593 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 -1.5524 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3926 -2.1859 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5457 1.0958 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 -1.4251 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.0957 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3928 0.7688 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 1.6985 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 -1.1494 -1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6729 -1.8596 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6036 -2.7138 1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9695 -2.0054 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7027 2.0247 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 1.3210 1.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6659 -1.3098 -1.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0323 -2.0198 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 -3.2420 1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2599 -2.5336 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 1.5395 -1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8969 2.6715 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 3.1833 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 2.5110 2.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5287 -1.7449 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 -3.1518 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4594 2.4060 -2.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5263 3.5379 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3075 3.4051 -1.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 -3.2078 -0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6466 -0.8091 -2.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 -2.0776 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9711 -2.7922 2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6248 -1.5316 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 1.8685 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 0.6068 2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 -1.0954 -2.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7044 -2.3583 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2539 -3.7232 2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9046 -2.4642 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 0.7778 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0861 2.7988 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 3.9500 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 2.7462 2.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5872 -1.8695 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7266 -3.5631 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2891 2.3032 -3.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1868 4.3161 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7975 4.0798 -2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 25 2 0 0 0 0 3 26 1 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 32 1 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 23 2 0 0 0 0 12 24 1 0 0 0 0 13 19 1 0 0 0 0 13 33 1 0 0 0 0 14 20 2 0 0 0 0 14 34 1 0 0 0 0 15 21 1 0 0 0 0 15 35 1 0 0 0 0 16 22 2 0 0 0 0 16 36 1 0 0 0 0 17 25 1 0 0 0 0 17 37 1 0 0 0 0 18 26 2 0 0 0 0 18 38 1 0 0 0 0 19 27 2 0 0 0 0 19 39 1 0 0 0 0 20 27 1 0 0 0 0 20 40 1 0 0 0 0 21 28 2 0 0 0 0 21 41 1 0 0 0 0 22 28 1 0 0 0 0 22 42 1 0 0 0 0 23 29 1 0 0 0 0 23 43 1 0 0 0 0 24 30 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 13222208 > 0.8 > 1 2 > 51 1 -0.57 10 0.05 11 0.57 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 0.16 27 -0.15 28 -0.15 29 -0.15 3 -0.62 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 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.2 50 0.15 51 0.15 6 -0.05 7 -0.15 8 -0.02 9 0.05 > 5 > 8 1 1 acceptor 1 2 cation 1 3 acceptor 5 2 4 5 6 7 rings 6 10 15 16 21 22 28 rings 6 12 23 24 29 30 31 rings 6 3 8 17 18 25 26 rings 6 9 13 14 19 20 27 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00C9C14000000001 > 121.9798 > 40.599 > 10165383 225 18046074748426930301 11578080 2 18408042905849590260 12788726 201 17825928580308718801 13140716 1 18343309162320104947 13149001 5 18270113505144288452 13540713 4 18271513265319721648 13690498 29 18340503221942879414 13911987 19 17976267832915211780 14790565 3 17690846661986881000 15081414 286 18122349249030524227 15219462 58 17240480342470984712 15484559 13 17620737402811231669 15664445 248 17758128368112810965 15775530 1 18339631313136925848 20600515 1 18127130776107650560 20691752 17 18115882964600946683 20739085 24 17471575898576904913 20775438 99 18051938581492228381 21285901 2 18122607604018893871 21703447 108 18339071713511300714 22182313 1 18271793653732892786 229495 10 17915449704413205629 23559900 14 18410848897471199483 25223398 141 18041565728919785677 3178227 256 18122641452899325225 3380486 145 18194986049003844186 350125 39 18341337776768697608 460360 51 18408036312995221248 508706 21 18335691724309342804 59554788 170 18267871755517471071 59755656 215 18125442153748797360 70251023 43 18342461481890132555 7399639 24 18053092119382342216 9981440 41 16981472846513211088 > 622.13 9.48 5.34 1.85 5.41 2.11 -0.11 -5.69 -2.31 -4.71 0.11 0.21 0.8 3.18 > 1404.713 > 327.6 > 2 5 10 $$$$