70636583 -OEChem-03282414333D 60 60 0 1 0 0 0 0 0999 V2000 4.6482 0.2446 2.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0094 2.8243 -1.0873 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7493 -1.6411 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1308 -1.3539 1.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0642 -0.5837 0.5351 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4750 0.2718 -0.6803 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3882 -0.8279 1.2742 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8272 -0.3205 -1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4785 -0.8330 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 -1.9053 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 -1.7059 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5932 1.7299 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3295 -3.0360 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 2.6130 -0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 -2.8986 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 2.2552 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0977 -2.3419 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 2.5460 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 2.1504 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5461 -2.2795 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3173 2.4150 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7172 2.0529 0.0745 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4683 -1.7136 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7749 2.3378 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3656 -0.0403 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 0.1366 -1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -1.7520 1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4741 0.3953 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 -1.1626 -1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8502 -1.8504 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3343 -0.2069 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 -2.6045 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 -2.3846 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -1.0237 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4172 -1.2494 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5373 2.0926 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9043 -3.4879 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3781 -3.7337 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4961 0.0583 2.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7714 3.6506 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1661 -2.2613 -2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -3.8891 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0424 2.8648 -1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 1.2191 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0411 -2.9590 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7859 -1.3326 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 3.6124 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3662 1.9900 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 2.7154 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2431 1.0869 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6111 -1.6408 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8953 -3.2856 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0928 1.8435 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2899 3.4798 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7467 0.9969 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8036 3.4040 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7703 2.0755 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5868 1.7662 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8925 2.5625 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3524 -1.2692 0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 39 1 0 0 0 0 2 22 1 0 0 0 0 2 59 1 0 0 0 0 3 23 1 0 0 0 0 3 60 1 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 70636583 > 1.2 > 6 4 200 7 103 34 152 86 8 193 171 104 204 81 159 112 97 24 202 194 55 147 32 58 39 45 177 173 101 42 139 75 181 150 164 136 28 201 70 91 65 35 190 187 133 78 209 174 132 213 195 184 109 59 14 62 191 125 149 31 131 196 21 27 26 16 123 73 53 12 40 107 166 79 160 57 137 186 119 118 11 117 141 203 47 52 188 144 36 126 100 95 61 205 102 1 77 83 85 41 72 54 176 165 82 210 30 146 9 10 155 92 153 71 37 207 121 214 38 120 175 122 192 199 182 156 67 66 135 60 108 99 148 94 215 19 89 114 183 115 98 212 140 208 17 198 130 111 105 25 151 197 48 74 84 158 5 116 138 189 128 167 127 22 44 90 20 180 56 18 143 172 178 80 50 43 96 161 124 88 113 23 106 2 69 51 170 63 163 129 64 206 29 162 185 134 87 110 154 76 179 3 169 157 142 216 33 49 46 145 168 13 211 93 15 68 > 17 1 -0.68 12 -0.29 14 -0.29 16 0.14 2 -0.68 20 0.06 22 0.28 23 0.66 3 -0.65 36 0.15 39 0.4 4 -0.57 40 0.15 59 0.4 6 0.14 60 0.5 7 0.28 > 14 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 10 11 13 hydrophobe 3 15 17 20 hydrophobe 3 3 4 23 anion 5 14 16 18 19 21 hydrophobe 5 5 6 7 8 9 rings > 24 > 2 > 2 > 1 > 0 > 0 > 1 > 1 > 0435D42700000006 > 29.9056 > 55.879 > 10670039 82 18338531784619606942 11513181 2 17845090671552731623 12422481 6 18266203702610937329 12788726 201 18269286822713565260 12978246 48 18411419535626888699 14117953 113 17977379430538741397 14840074 17 18194984026432625339 14950920 106 17677055758101086939 15001296 14 18193277614124001449 20621476 7 18339088206196194975 21421861 104 18118958329363937456 24941158 1 16199884847152372918 3014063 31 18339080522288478757 3052486 1 18409176484967560534 338550 245 18335710476215899469 373842 8 18265608788941822703 653340 110 18343016692311772025 7064713 232 18272092660449841633 > 470.43 12.25 4.55 1.27 2.51 0.39 -0.4 -0.66 -3.09 4.55 1 -0.56 0.01 -0.65 > 909.47 > 286.5 > 2 5 10 $$$$