24979335 -OEChem-05032419003D 56 58 0 0 0 0 0 0 0999 V2000 4.3810 1.0885 0.6108 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 2.9725 -1.7952 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4239 1.1286 2.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6038 0.9217 -0.1511 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 -1.5401 1.4812 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6760 -3.0061 2.3547 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6786 1.2052 -0.1586 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 2.2653 -0.4685 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 2.4606 0.0387 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 -3.3351 -1.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4169 -2.0961 1.5328 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0693 2.0094 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9296 1.0233 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5443 1.9166 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 2.1536 -1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 0.6586 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 2.6786 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1961 2.7641 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8991 1.3069 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2767 -0.5373 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2938 -0.2211 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1731 0.7593 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5508 -1.0847 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4990 -0.4364 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 -0.6474 1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4387 -0.8275 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 -2.2865 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -1.6800 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 -1.8603 -1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0644 -4.7121 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5146 -3.0422 -1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 2.5849 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 0.9027 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 2.0000 -2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 3.1176 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 1.6633 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3839 3.0541 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6046 1.0180 -2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 0.0612 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 2.0928 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1719 3.7909 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6823 2.2471 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5563 -1.0741 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8798 2.9712 -0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9128 1.2655 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8037 -2.0175 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4910 -0.8626 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1734 -0.1843 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2076 -0.5061 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7022 -2.3237 -2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1847 -5.3627 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 -4.8177 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 -5.0769 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 -3.9105 -2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 -2.2217 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2981 -2.7596 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 17 2 0 0 0 0 5 11 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 44 1 0 0 0 0 10 27 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 26 29 2 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M CHG 2 5 -1 11 1 M END > 24979335 > 1 > 4 6 15 106 100 63 54 48 55 39 46 62 82 113 78 28 52 108 94 22 56 104 67 57 93 105 36 72 91 97 111 30 102 92 79 84 103 2 98 43 86 110 71 17 53 75 32 80 16 21 59 34 40 14 112 42 89 61 29 9 49 41 8 19 76 99 33 68 83 96 37 65 13 18 3 35 88 95 85 90 7 44 27 24 101 31 38 107 114 69 20 23 11 26 109 70 10 25 58 81 50 12 5 47 51 45 87 66 74 73 77 1 60 64 > 40 1 1.45 10 -0.84 11 0.91 12 0.37 13 0.37 14 0.3 15 0.3 16 0.1 17 0.57 18 0.42 19 -0.15 2 -0.57 20 -0.15 21 -0.01 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.1 28 0.13 29 -0.15 3 -0.65 30 0.37 31 0.37 4 -0.65 42 0.15 43 0.15 44 0.42 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.52 50 0.15 6 -0.52 7 -0.84 8 -0.66 9 -0.91 > 9.2 > 12 1 10 cation 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 cation 1 9 donor 6 16 19 20 22 23 24 rings 6 21 25 26 27 28 29 rings 6 7 8 12 13 14 15 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017D278700000004 > 107.0065 > 60.997 > 11421498 54 17917715673524734057 11513181 2 17775288308917811255 11578080 2 17414698068131268768 12156800 1 16884736799783123494 12422481 6 18336538421366676425 12467345 10 18131635582267578737 12596602 18 16916786327236029153 12778500 126 17203059478111393985 131258 38 16951393477179311330 13402501 40 18260551142606299888 1361 2 18413673521721495327 13692114 37 18125712633419631763 14840074 17 18261108620956178157 14863182 85 18411706482518814660 15297060 5 17846222201860985539 15721738 202 18271534178090687611 15968369 153 17624129804057464271 16728300 4 17608340499634862586 17492 54 17896909653889542996 19301679 30 18113627802999454189 1979834 28 18411983542121308881 19930381 70 18270965626676790543 20028762 73 18340766030590599543 20737093 15 18053908954460820711 20764821 26 17824275997384098611 20775530 9 17907861708640849575 21197605 99 18193000550279540755 21315764 371 17989211468575865113 23559900 14 17912082746927962223 338550 245 18266460004246456965 3633792 109 18410002219012676237 3680242 22 18187078438490787177 3737641 26 18199190585705105695 394071 54 18339933615327835785 463206 1 18266740367132689977 469060 322 17313929939646588511 59755656 215 18187075153527003613 6287921 2 18129384808660712519 70251023 43 17832717768310395387 > 587.56 11.19 4.64 1.7 15.1 3.52 0.22 -2.92 2.1 -3.38 -1.04 -0.66 0.39 0.05 > 1226.18 > 335.5 > 2 5 10 $$$$