53361774 -OEChem-04252413363D 67 71 0 0 0 0 0 0 0999 V2000 1.7425 1.2942 -2.4991 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9031 3.6466 1.3386 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 2.6380 -0.7553 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2550 -1.3864 1.2011 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2188 0.3259 -1.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 2.4768 -0.5776 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3973 1.4200 1.1159 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3587 -0.8672 -1.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9501 0.3991 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8423 1.5301 1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 1.3584 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5755 -2.0276 -1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 3.5524 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9733 2.6470 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 -5.3355 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 -4.1838 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7935 -0.6420 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 -1.9239 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2305 -3.2094 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 3.2070 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5552 1.6240 2.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 -3.0020 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5034 -4.2876 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5038 -0.5505 1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6866 -5.8773 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3532 -5.0004 1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3848 0.5825 2.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 3.1724 -1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 2.9209 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7357 2.5654 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 2.8517 -1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 2.6003 0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1285 2.2301 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7249 0.9819 1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0665 -0.3469 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0620 -0.7619 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8486 -2.1454 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7378 -2.4770 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 -1.0974 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9891 -0.6631 -2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5361 3.7469 -2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6132 4.4868 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0368 -6.1621 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9777 -1.5314 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 -1.0157 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3020 -3.3211 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 2.5015 2.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -2.8995 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0286 -5.2027 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1583 -1.3618 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2031 -6.1411 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1706 -6.7780 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 -5.1446 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8334 -5.8925 2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 -4.6327 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1254 -4.2335 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9379 0.6567 3.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6554 3.3917 -2.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1984 2.9571 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0008 2.8254 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1222 2.4166 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6333 1.0446 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4553 1.7370 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7550 0.9028 2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8442 -0.1462 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4311 -2.8167 -0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1934 -3.3960 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 14 2 0 0 0 0 3 33 2 0 0 0 0 4 35 1 0 0 0 0 4 38 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 7 62 1 0 0 0 0 8 12 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 14 1 0 0 0 0 10 21 2 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 43 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 23 2 0 0 0 0 19 46 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 27 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 31 1 0 0 0 0 28 58 1 0 0 0 0 29 32 2 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 38 2 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > 53361774 > 1 > 1 134 162 145 270 208 120 181 265 226 70 125 137 191 252 110 41 192 126 258 66 32 279 165 199 172 47 7 71 266 215 235 219 104 35 135 253 203 109 285 168 286 194 173 102 221 251 163 49 176 106 230 278 269 93 263 103 130 218 148 276 86 101 182 167 150 9 209 261 213 232 133 121 156 98 183 77 212 58 84 281 108 188 36 210 29 87 282 234 60 193 237 227 149 202 142 236 200 166 13 23 256 272 280 34 206 195 262 243 164 169 48 139 170 100 122 25 249 174 207 97 91 59 155 254 15 17 53 107 248 233 242 157 179 231 267 186 129 220 131 154 92 274 88 28 42 26 153 284 225 90 63 114 76 30 247 79 78 6 175 216 229 95 238 268 160 52 37 204 177 119 132 85 228 112 211 44 196 184 161 99 80 67 51 5 223 277 151 198 197 45 240 217 287 31 38 111 65 255 180 11 259 144 27 75 159 113 56 190 83 245 62 264 171 24 205 141 147 214 81 115 283 69 260 143 82 19 4 250 136 21 116 222 40 187 138 124 105 50 57 3 73 146 244 273 275 128 96 224 20 46 39 178 158 54 43 94 241 189 2 10 55 14 12 257 89 271 72 18 152 185 74 246 68 64 123 201 117 8 22 33 288 61 16 118 127 140 239 > 52 1 -0.57 10 0.09 11 0.69 12 -0.14 13 0.44 14 0.54 15 0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.09 31 -0.15 32 -0.15 33 0.54 34 0.48 35 -0.04 36 -0.15 37 -0.15 38 -0.01 4 -0.28 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 57 0.15 58 0.15 59 0.15 6 -0.42 60 0.15 61 0.15 62 0.37 65 0.15 66 0.15 67 0.15 7 -0.73 8 0.44 9 0.12 > 9 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 15 25 26 hydrophobe 5 4 35 36 37 38 rings 6 12 16 18 19 22 23 rings 6 20 28 29 30 31 32 rings 6 5 6 9 10 11 14 rings 6 9 10 17 21 24 27 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 032E3C6E00000001 > 94.9391 > 55.848 > 10439779 11 17907293608889849247 10794284 68 17901111038750291360 11285246 1 17034470071502358475 13561361 72 18410012147694961827 1361 2 18338526347486226883 14537116 161 8213880149892820083 15320291 9 17618505828077995135 15320467 1 18409740573351604743 15444296 8 16154255118567601854 15773879 53 17765993188062189095 17909252 39 17761779468461164210 19611394 137 17474095511230040602 20028762 73 18411701014998735131 20764821 26 18118711879338870075 21133410 58 18046617083191244183 23572383 38 18336260129377905005 25222932 49 17968085413869393376 354706 109 18267281266718791769 373842 8 18265621064412055107 437795 96 18191578645605527407 50080093 196 18270111461294374111 50742298 180 17970349424264740443 6176135 31 18411425033612322067 86090 222 18341058423579619272 > 743.6 14.27 8.08 2.01 23.23 10.52 0.27 0.46 7.37 -0.03 -1.03 -2.22 -0.73 2.1 > 1627.978 > 400.6 > 2 5 10 $$$$