5070504 -OEChem-05092413003D 53 56 0 0 0 0 0 0 0999 V2000 -3.0196 -2.0233 0.3301 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -4.0274 0.5848 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 -3.9955 0.2461 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0109 -2.1728 -1.2617 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5787 -0.1555 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 -0.6295 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7492 1.3244 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -2.7079 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 -2.0265 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5316 -2.6772 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2019 -0.0880 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 1.3066 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 -1.9735 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 -0.6841 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6135 2.2072 1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0387 1.7745 -1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3867 2.2141 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7403 1.7436 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8166 -2.7205 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5419 -4.5996 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1731 -0.8660 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 3.9957 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 3.5588 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9754 3.0881 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7716 3.5749 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1965 3.1421 -1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0631 4.0423 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4792 -6.0582 0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 5.4333 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2402 -0.7152 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9330 -0.3998 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8176 -0.4174 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -0.0459 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8373 -2.5770 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6868 -0.9227 -0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -0.1226 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3845 1.8528 2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1426 1.0813 -2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3676 1.9243 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5900 1.0673 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 -3.7679 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 -0.4762 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 4.2575 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9869 3.4156 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6669 4.2758 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4229 3.5062 -2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1857 5.1072 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3412 -6.5775 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 -6.5071 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 -6.2106 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1705 5.7363 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 6.0798 0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0754 5.6090 1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 34 1 0 0 0 0 2 8 2 0 0 0 0 2 20 1 0 0 0 0 3 10 1 0 0 0 0 3 20 2 0 0 0 0 4 19 1 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 19 2 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 25 1 0 0 0 0 15 37 1 0 0 0 0 16 26 2 0 0 0 0 16 38 1 0 0 0 0 17 23 1 0 0 0 0 17 39 1 0 0 0 0 18 24 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 28 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 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 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 5070504 > 0.8 > 1 29 95 55 93 80 47 97 45 84 44 153 146 70 50 112 41 105 36 159 127 102 46 109 107 158 140 147 89 42 67 156 90 98 12 68 26 125 138 2 161 169 114 74 172 148 60 133 150 53 137 13 170 143 117 144 94 96 128 88 40 49 78 108 7 126 113 106 69 151 43 152 6 27 130 66 85 171 87 81 145 76 124 154 164 33 163 91 52 175 8 155 31 129 101 58 79 59 120 157 65 38 63 75 174 62 135 11 118 73 122 160 71 116 103 4 139 39 132 24 86 165 168 9 23 167 20 3 82 166 92 57 119 162 35 136 18 142 22 48 16 32 19 25 17 149 34 173 21 110 176 104 141 131 61 51 115 121 123 83 14 15 134 37 99 10 72 30 56 64 54 28 5 111 77 100 > 40 1 -0.87 10 0.31 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.16 2 -0.62 20 0.48 21 0.16 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.14 3 -0.62 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 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 5 0.14 6 0.37 7 -0.14 8 0.41 > 6 > 8 1 1 donor 1 4 acceptor 3 1 2 8 cation 3 2 3 20 cation 6 12 17 18 22 23 24 rings 6 2 3 8 10 13 20 rings 6 4 9 11 14 19 21 rings 6 7 15 16 25 26 27 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 004D5EA800000001 > 97.8314 > 40.733 > 10439779 11 18337380552943106058 10675989 125 18268990878024118441 10937287 8 18409445882364586371 11059845 2 18193529342737762008 11146346 40 16532534174961396781 12107183 9 18262500573324191898 12769317 202 18192711138166246143 13590594 115 16896523088214348907 13878862 14 17465367631135793159 13944108 23 17757841021809993620 14848178 96 18339358548802108841 15082195 135 18121198906828732359 15320467 1 18195247956120538665 15322535 138 18337667637083736377 15326921 28 17839161246115628208 15400415 2 18410008845203903465 15419008 145 17545585109039237232 15961568 22 17186448378477189414 16067690 210 17326311720718038160 16992779 147 18125457310741497281 16992828 155 17119446339088476652 19246450 95 18196067028775640250 21388113 180 18409728456731813413 22122407 14 17619358602746635633 22864921 10 17904486556137102156 376196 1 18413108350880241622 4144715 1 18191592054963599666 437795 96 17549809427727036673 4487111 67 18051129499305584265 4756261 7 18125753251753220851 5047190 92 18340773723774312905 550186 72 17474671027803121142 636783 98 16097993512619527332 6371380 46 18337392647945395518 653340 110 17978789335443342236 > 576.88 13.04 9.39 1.04 9.08 3.7 -0.19 -19.94 -1.41 -1.56 2.59 0.49 -0.25 3.1 > 1262.547 > 308.1 > 2 5 10 $$$$