11436614 -OEChem-10101916043D 41 41 0 1 0 0 0 0 0999 V2000 -0.1624 0.9043 -0.2475 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 2.2912 -1.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -2.2056 0.7719 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 1.1429 0.0853 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9248 -0.1946 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4383 1.0619 1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2599 -0.7754 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2866 1.7116 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6079 -2.1103 -0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 2.3772 2.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9198 -2.7052 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0431 1.3012 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1197 0.3938 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 0.6328 -0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8332 -0.6988 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 -0.2324 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 -1.5640 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1645 -1.3308 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 1.8484 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9741 -0.0520 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1313 -0.9294 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3895 0.7144 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6857 0.3142 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0613 -0.0523 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2319 -0.9414 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 1.7407 -1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 2.7383 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 -2.8305 -0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6642 -1.9711 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0986 2.7150 2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1694 2.2534 3.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8184 3.1604 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1196 -3.6539 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8852 -2.8953 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7547 -2.0271 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6552 1.4829 -1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 -0.9189 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4571 -0.0401 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 -2.4166 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1485 -2.0367 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9998 -3.0016 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 18 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 M END > 11436614 > 0.8 > 2 245 26 183 240 162 261 92 143 134 109 248 247 33 209 282 198 103 106 10 57 181 114 214 200 206 144 227 187 91 159 163 36 256 210 88 230 201 234 3 145 116 129 260 64 147 166 265 133 4 228 158 251 7 172 152 126 191 184 267 52 112 280 85 93 274 82 155 199 83 177 175 171 58 123 272 8 231 128 94 170 79 22 168 255 253 213 275 212 225 188 67 39 283 135 74 131 250 266 186 164 167 269 25 117 259 23 130 157 77 149 35 160 140 119 204 148 121 43 264 1 107 211 141 268 137 244 233 226 120 138 20 59 69 136 132 165 51 53 151 277 273 46 281 207 98 13 78 182 193 142 108 180 156 41 278 252 89 150 12 62 246 38 217 218 81 221 48 21 154 54 195 169 5 242 276 47 111 249 238 179 146 161 14 70 262 236 42 241 202 80 29 71 223 16 68 56 30 203 34 153 66 65 243 61 84 19 15 113 86 222 95 197 115 6 50 254 279 9 270 60 125 192 18 224 63 40 87 44 258 55 257 28 45 232 100 284 215 239 27 263 31 118 124 190 176 104 208 11 24 189 96 99 196 105 220 285 237 185 110 17 205 139 173 97 75 127 102 271 49 32 73 122 219 90 76 37 229 178 101 72 174 235 216 194 > 17 1 -0.43 12 0.63 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 2 -0.57 3 -0.9 36 0.15 37 0.15 38 0.15 39 0.15 40 0.4 41 0.4 8 0.28 > 8 > 7 1 10 hydrophobe 1 11 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 5 4 5 6 7 9 hydrophobe 6 13 14 15 16 17 18 rings > 18 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00AE824600000002 > 44.2613 > 35.52 > 11046707 91 18412259506464905781 11578080 2 18339905061442129984 11806522 49 18334011713766093668 12596599 1 18268720410947769254 12596602 18 18273494572514601256 12788726 201 18129957774836557707 12824470 246 18412826902179119793 12892183 10 17632290125981620774 13583140 156 16342846630377377474 13955234 65 17619914294189053993 14178342 30 17987529108421539909 1420 369 18412826914921752895 14576447 43 18261111898205836526 15342816 4 18335707126541978190 15352361 1 18334572469028422719 15415430 10 18335979796514023574 15842332 3 18266486298084319605 15880784 105 18412260597940376824 18186145 218 14779846926995437916 19141452 34 18192713345647632557 19433438 48 18265619792473494384 19784866 240 18335139795721986063 200 152 18334296483109197193 20028762 73 18335693911134375794 20645477 70 17240775024424611452 21069387 34 18186524327949286565 21315759 148 17561084653761525390 22646028 28 18335421257418071319 23503958 8 18130224852544919691 23557571 272 16701193988250941297 23622692 118 18335416868030144749 270888 7 9727637215254809855 2871803 45 17749102300934551175 3286 77 18273206487556906736 33382 64 18116719711021128995 351380 3 18341049726656532023 46194498 28 16661481986456196063 5104073 3 18131067138613032617 76465 3 18335135392879256679 7970288 3 18408316696528863119 > 353.71 11.59 2.84 1.41 3.53 0.37 0.57 11.59 0.11 2.5 0.53 0.3 -0.98 -2.6 > 704.921 > 210 > 2 5 10 $$$$