10225857 -OEChem-05032419263D 57 61 0 1 0 0 0 0 0999 V2000 -5.3625 -2.9402 0.8516 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 -1.5533 -0.7386 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2857 3.0736 1.1272 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2806 0.8670 0.5643 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 -2.5280 -1.6503 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5876 -2.9561 -1.5697 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3383 1.6138 2.8547 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5421 3.4079 -0.2387 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8376 -1.3299 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9014 2.8910 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 -2.2319 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 -0.3455 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2143 -0.9052 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3925 4.9168 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 1.7879 1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4098 -2.4144 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 2.8366 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 2.4835 -1.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 -0.6563 2.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2439 0.4196 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3928 -1.5894 -0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6565 0.3896 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 1.0694 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6183 -0.9398 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4101 -1.6833 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7448 -3.3232 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 0.3745 3.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1738 2.3600 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3473 2.0071 -2.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3869 1.9454 -1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7452 -1.8610 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 -3.5010 1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 1.0844 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0802 -2.7697 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2263 2.9467 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4323 3.7561 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1204 5.4691 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6077 5.2497 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 5.2037 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7943 3.1708 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 2.5283 -2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2468 -1.6377 2.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3877 1.0604 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3952 -2.6283 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4864 2.1148 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5366 -1.4799 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1649 -0.9731 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9771 -3.9007 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 0.2282 4.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9846 2.3151 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 1.6831 -3.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3621 1.5740 -1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5248 -1.2941 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 -4.2083 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2513 1.5679 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 1.8459 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7554 0.3801 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 3 36 1 0 0 0 0 4 12 2 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 15 2 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 35 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 17 28 1 0 0 0 0 17 40 1 0 0 0 0 18 29 2 0 0 0 0 18 41 1 0 0 0 0 19 27 2 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 24 2 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 33 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 31 1 0 0 0 0 25 47 1 0 0 0 0 26 32 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 34 2 0 0 0 0 31 53 1 0 0 0 0 32 34 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 10225857 > 0.8 > 2 127 65 43 58 61 38 62 106 19 26 13 128 82 84 88 105 108 97 39 46 119 24 52 51 96 78 64 101 23 83 118 77 34 14 21 22 134 69 59 44 99 3 131 49 81 66 55 123 12 32 31 91 20 16 104 60 18 28 42 6 63 90 25 45 107 54 111 17 75 120 100 133 50 79 116 74 114 109 130 48 124 121 47 33 15 5 126 67 30 89 29 113 117 102 27 72 103 125 115 93 92 129 94 110 86 56 68 53 9 95 71 36 41 4 122 98 40 76 35 70 11 57 8 132 112 87 85 80 7 1 37 73 10 > 49 1 -0.19 10 -0.14 11 0.17 12 0.36 13 -0.02 15 0.72 16 0.05 17 -0.15 18 -0.15 19 -0.15 2 0.59 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 -0.15 29 -0.15 3 -0.87 30 -0.15 31 -0.15 32 -0.15 33 0.14 34 0.19 36 0.4 4 -0.62 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 -0.42 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.23 7 -0.62 8 0.51 9 -0.2 > 6 > 8 1 3 donor 1 4 acceptor 4 3 4 7 15 cation 5 2 5 6 9 11 rings 6 10 17 18 28 29 30 rings 6 13 20 21 22 23 24 rings 6 16 25 26 31 32 34 rings 6 4 7 12 15 19 27 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 009C08C100000002 > 114.0379 > 40.599 > 10290309 65 18272938224227503870 11421498 54 17676199217094554291 11513181 2 17767389542011142341 11582403 64 17243866649490258080 12156800 1 18117813638431655064 12660671 118 17468445536979572305 12788726 201 18261107513313506242 13165053 103 16197082111274405302 13402501 40 18413105074447273255 13726171 33 18408885109743709481 13947920 24 18412260614920136232 14713325 29 18409732854677695126 15131766 46 12822718523947961770 15484559 13 15756876004320695120 19319366 153 17265541240757696329 20764821 26 18270662256094026597 21049683 271 17979085103870357710 21304303 282 17313104137588669867 21641784 216 18267890409119178444 22182313 1 17987216989027337056 23419403 2 17489015080595442720 3493558 16 18259990387723928950 35225 105 17750222614032999147 4409770 3 18342173358403917366 463206 1 16103337538603231903 469060 322 18267043771758584354 50150288 127 15982871964908448307 5171179 24 17773297135945174569 77296 10 18188486857779743970 > 662.54 10.39 5.6 2.11 13.07 1.69 1.31 -0.54 -3.43 -7.08 -0.46 -0.39 0.43 2.38 > 1471.565 > 354.9 > 2 5 10 $$$$