60167915 -OEChem-05102423443D 60 64 0 0 0 0 0 0 0999 V2000 0.2092 1.0552 0.8450 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 1.5902 2.2505 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 2.9643 1.8825 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2555 -2.4688 -1.4317 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 -0.2343 -1.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4862 0.3599 0.5374 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 -0.8550 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8861 -0.5845 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5670 0.3204 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1883 -0.2590 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8747 0.6424 2.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0121 0.9009 1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4424 -1.1888 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 -0.2455 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -2.4391 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 -0.5524 -1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 -2.7462 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0595 -1.8027 -1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 -2.1304 -2.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0161 -1.5274 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9955 -1.9524 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7267 -0.9411 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5109 0.6426 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2596 2.0376 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2556 -3.3095 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7155 -1.3277 1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3324 2.7505 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2495 -3.6674 1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9801 -2.6751 1.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9608 2.6756 -1.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 4.1015 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 2.1000 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7348 4.0268 -1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 4.7398 -1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0312 -1.7303 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6376 0.2524 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0407 -1.4589 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 0.0830 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2269 1.2200 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5324 -1.1463 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9673 -0.0114 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7349 1.5205 2.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1435 -0.1931 2.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8068 1.8210 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9454 1.0641 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 0.7347 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 -3.1854 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1953 0.1934 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -3.7272 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5388 -1.3252 -3.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0371 -2.9971 -3.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1693 -3.3900 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 -4.1184 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3016 -0.5704 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4558 -4.7143 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7583 -2.9459 2.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6872 2.1350 -2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3895 4.6786 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2807 4.5237 -2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 5.7917 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 52 1 0 0 0 0 5 20 2 0 0 0 0 5 23 1 0 0 0 0 6 22 1 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 15 17 2 0 0 0 0 15 47 1 0 0 0 0 16 18 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 24 30 2 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 29 1 0 0 0 0 26 54 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 33 1 0 0 0 0 30 57 1 0 0 0 0 31 34 1 0 0 0 0 31 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 60167915 > 1 > 1 31 10 79 69 76 25 75 62 47 24 35 36 52 50 70 44 41 67 18 42 40 33 64 15 12 56 21 68 5 32 9 14 57 29 55 3 45 11 46 28 2 19 38 8 51 27 61 72 6 49 26 13 59 4 58 37 53 73 20 23 48 17 16 63 39 54 7 65 22 74 77 60 34 78 71 30 43 66 > 40 1 -0.34 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.51 2 -0.34 20 0.41 22 0.31 23 0.62 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 1.16 33 -0.15 34 -0.15 4 -0.87 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 7 0.14 > 7.2 > 8 1 4 donor 3 4 5 20 cation 3 5 6 23 cation 6 13 14 15 16 17 18 rings 6 21 22 25 26 28 29 rings 6 24 27 30 31 33 34 rings 6 5 6 20 21 22 23 rings 6 7 8 9 10 11 12 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039616EB00000001 > 97.2805 > 40.778 > 10256941 240 17899695652734288813 10290309 65 18267587913977162303 10675989 125 17116342975924994196 10930396 42 18262222400639079481 11135609 187 17912629225297909137 12035758 1 18337690641814264937 12128747 34 18267873783512597046 12422481 6 18058732549375637232 12596602 18 17749103427028249234 12788726 201 17969247614554679455 133893 2 17767124577258391863 14068700 675 17604431919832546906 14415361 192 18264221377272418956 14840074 17 17988368173448946434 14856354 85 18265901435619412646 14950920 106 17969485036479597050 15463212 79 17897159118021445385 16110190 28 18058172902326153314 18393751 57 17917157198885692751 19315092 285 17096371815868370070 21133410 52 17693093376859884342 21304303 282 17824804665145882285 22956985 138 17468767741526951803 24771293 8 18200887201757602427 376196 1 17692801597775952757 3886686 26 17610619713439229787 392239 28 18271812375416747594 4409770 3 18261951860986558493 469060 322 18264226810072719098 48014 12 18334870411627392612 56638632 33 17462290445354725151 57527585 21 16987149418767434473 9981440 41 17912064076252004607 9982175 41 18114736032587480372 > 662.94 12.98 5.5 2.13 25.02 4.95 0.09 -4.84 6.63 -8.62 -0.9 -0.25 -0.04 3.69 > 1464.664 > 355.5 > 2 5 10 $$$$