70693754 -OEChem-04262412023D 58 60 0 1 0 0 0 0 0999 V2000 4.7863 3.3953 -0.5188 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1242 -0.2357 1.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 -3.3778 -0.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 -2.6625 1.0865 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5829 2.0015 0.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1643 3.4653 -0.9692 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7026 3.4869 -1.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9638 -0.9326 0.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 0.3544 -0.5803 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5118 -0.6166 -0.7239 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 -2.9024 0.8426 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 -2.6098 0.2689 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5452 4.6224 0.6543 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 -2.0046 -0.4082 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3427 -1.3603 0.7104 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5774 -1.7505 0.0494 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4738 -0.3596 0.6618 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7114 0.7560 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 -1.6627 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 0.2709 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 -0.8472 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8784 -1.0914 -0.7872 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4660 -1.3625 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8463 0.0912 -0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7853 1.0481 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8078 2.1784 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0074 -2.0464 -1.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 -3.2922 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7724 3.1798 1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8331 4.2648 1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 -1.4932 -1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 -2.0349 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3154 -1.8458 -0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1408 -0.2296 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9742 0.7188 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7159 0.6749 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4995 -3.7295 -1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8389 -2.4384 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3688 1.0445 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1368 -1.6275 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6226 0.6501 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8696 -0.2917 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2897 0.2863 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9824 0.4938 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7829 1.4823 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6289 2.7137 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8138 1.7459 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7368 -1.5536 -2.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0365 -2.4093 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3592 -2.9218 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 -4.2870 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7833 3.6514 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9085 2.6445 2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7089 4.8456 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7596 4.9505 2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8375 3.8297 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5916 4.7236 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 4.7058 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 13 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 37 1 0 0 0 0 4 16 1 0 0 0 0 4 38 1 0 0 0 0 5 18 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 43 1 0 0 0 0 11 19 2 0 0 0 0 11 28 1 0 0 0 0 12 23 1 0 0 0 0 12 28 2 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 22 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 70693754 > 1 > 1 64 176 85 156 34 98 63 52 224 225 245 254 33 145 114 68 251 203 209 142 134 248 168 181 179 143 250 79 170 76 66 53 188 133 8 121 92 88 103 194 210 122 226 244 219 234 73 183 17 55 247 235 232 154 101 159 83 201 242 132 180 69 120 220 243 208 127 72 29 246 236 135 45 117 151 42 25 192 200 77 138 199 204 184 12 189 119 140 164 59 182 49 163 39 222 252 75 162 241 191 158 128 81 116 37 46 61 213 126 215 227 113 65 51 190 166 89 228 14 107 193 50 206 86 160 67 5 87 147 229 221 217 161 205 94 169 136 48 230 153 139 115 214 187 223 31 70 16 212 173 125 231 93 104 95 155 148 30 202 195 146 118 130 23 216 124 157 240 97 20 19 141 172 44 84 105 237 90 196 4 18 112 15 60 249 62 96 22 100 253 218 198 123 40 186 211 41 56 36 58 174 102 57 129 11 26 111 110 47 80 82 197 21 10 144 35 108 233 54 150 177 91 238 24 71 178 175 78 13 137 2 99 165 74 149 28 109 3 167 7 106 185 38 239 131 43 6 171 27 32 207 152 9 > 31 1 1.62 10 -0.87 11 -0.57 12 -0.62 13 -0.98 14 0.28 15 0.54 16 0.28 17 0.28 18 0.28 19 0.11 2 -0.56 20 0.04 21 0.23 22 0.37 23 0.41 28 0.47 3 -0.68 37 0.4 38 0.4 39 0.15 4 -0.68 43 0.4 5 -0.46 51 0.15 57 0.42 58 0.42 6 -0.65 7 -0.65 8 0.05 9 -0.57 > 11 > 18 1 10 cation 1 10 donor 1 13 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 3 11 12 28 cation 3 8 11 19 cation 3 8 9 20 cation 4 24 25 26 29 hydrophobe 5 2 14 15 16 17 rings 5 8 9 19 20 21 rings 6 11 12 19 21 23 28 rings > 30 > 4 > 1 > 0 > 0 > 0 > 1 > 3 > 0436B37A00000001 > 52.1973 > 91.981 > 10675989 125 18337673023035594122 10906281 52 18334582364448274534 12013929 29 18412830170259601877 12925494 130 18265049313411241761 13885169 86 18410579444920444121 14790565 3 18408884001989552823 15840311 113 18336268938698655797 16067689 134 18339091414537733197 16112460 7 18409733941790341169 19302320 297 18265056825778261849 20691028 202 18411979140349906609 21033648 29 16516228700882544711 21304253 335 18041277789626930654 23559900 14 18335414686862660546 23569914 152 17414456999537069908 44555599 121 18341611486835284361 5104073 3 17822004362984335466 550186 72 17401769017251305830 5951187 136 18341906155761202718 6328613 192 18411697695237285853 6677587 24 15553593175357422688 > 556.13 19.06 5.8 1.21 22.35 6.12 0.2 22.3 -1.03 -2.13 -0.6 0.78 0.1 -4.62 > 1140.515 > 323.1 > 2 5 10 $$$$