55332913 -OEChem-05062403543D 49 52 0 0 0 0 0 0 0999 V2000 6.1239 -3.7615 -0.4475 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 0.6948 -2.4400 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7954 1.2915 -0.5157 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4922 -2.2184 -0.2917 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0576 2.0477 -0.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1784 -0.8983 -0.3596 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0384 3.0778 0.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2381 -1.7122 -0.0649 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0894 2.2150 1.0582 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8999 2.2885 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 1.5752 1.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3902 3.0472 1.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 2.9727 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2606 0.9927 -1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 2.4984 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.1115 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7010 0.4822 -1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9067 1.1867 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9495 -2.8419 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7208 -0.3198 -1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5248 -1.5003 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7863 -2.4312 2.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6828 -0.0070 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0414 -1.7899 2.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8393 -0.2015 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 -0.9738 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5942 -1.3624 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0360 -2.1348 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1925 -2.3291 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9283 2.5026 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8098 0.9099 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5274 1.2608 2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0826 3.7198 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 3.3563 1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 3.9754 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2361 3.0522 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7979 1.3538 -2.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0263 -3.3125 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7441 -3.5916 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7155 -0.1316 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 -3.3189 2.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 -1.7312 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9022 -1.5860 3.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9062 -2.4522 2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2689 -0.8386 2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1712 0.5385 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 -0.8584 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4932 -1.5006 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7113 -2.8799 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 14 2 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 21 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 16 2 0 0 0 0 7 9 1 0 0 0 0 7 15 2 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 M END > 55332913 > 1 > 1 144 254 145 241 117 260 124 59 95 150 16 82 130 122 215 257 97 109 239 133 228 236 57 136 280 191 206 194 141 18 156 263 242 217 273 160 177 255 17 231 39 225 10 268 229 34 93 218 199 55 249 148 40 119 86 128 19 234 161 205 72 190 75 189 11 129 114 165 209 4 46 245 247 56 138 264 158 275 37 32 74 71 142 110 172 91 54 139 186 173 220 147 68 167 279 170 88 116 184 7 188 47 102 250 21 41 131 107 182 253 222 168 58 42 149 192 151 256 12 237 274 127 210 92 212 2 73 121 43 52 53 277 104 214 197 64 77 198 126 224 181 269 61 101 235 265 140 78 262 251 87 213 63 85 243 180 118 23 171 179 155 272 281 164 99 6 38 108 81 261 240 80 230 48 166 132 233 219 89 66 169 178 113 185 26 8 238 98 276 123 201 94 69 96 100 252 208 30 112 207 203 200 105 153 60 20 187 146 35 221 115 120 5 154 103 204 226 84 227 267 271 83 223 259 111 159 135 9 195 70 246 211 65 33 157 51 193 31 176 125 36 143 248 266 79 258 216 44 175 174 137 244 202 76 163 106 29 3 50 49 28 25 24 162 13 196 27 90 134 45 270 22 14 67 183 62 232 278 152 15 > 38 1 -0.18 10 0.05 11 -0.2 12 -0.2 13 0.48 14 0.63 15 0.3 16 0.44 17 -0.14 18 0.43 19 0.3 2 -0.57 20 -0.14 21 0.62 23 0.05 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.28 30 0.1 31 0.1 32 0.1 33 0.1 34 0.1 37 0.15 4 -0.57 40 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.51 6 -0.51 7 -0.34 8 -0.3 9 -0.34 > 8.6 > 7 1 2 acceptor 1 24 hydrophobe 1 4 acceptor 1 6 acceptor 5 3 7 9 15 18 rings 6 23 25 26 27 28 29 rings 6 6 8 16 17 20 21 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 034C503100000001 > 52.5087 > 35.523 > 10305334 12 17695066600171464051 11135609 12 18114470049542014208 11387372 6 18049742718990220682 11595378 159 15338572629714801071 12422481 6 17416992568061163881 12596602 18 16413792841344864343 13383661 66 17751662045666825179 13402501 40 18335695040261888046 1361 87 18114191842930414338 14251757 17 18114735057666469827 14659021 117 18191860137894404928 14844126 61 17630591345698136716 14866123 147 18197215837331657077 14950920 106 15553861374447061694 15484559 13 12122196875692203617 15510800 12 17969499497180711011 17627616 140 17610053469361826754 1768 210 11170492282448118838 19315092 285 16269647932243104559 19319366 153 17769082785750388156 20775530 9 18187369860912786026 21033650 10 16661195932802092324 22907989 373 12829489298553862841 23466295 7 18115039540424646259 23559900 14 18334565876053014309 23572383 38 18264476442214774362 345986 75 17560806579813279577 404807 14 18055924190911264103 484985 159 18193272992507115023 5104073 3 17772454722051364850 5365585 94 18335422322913222230 5486654 36 18268720424233604320 58260988 647 18336827585100088491 6695519 79 17475244968604948561 9709674 26 18044084872914083349 9981440 41 15839857379329910601 > 556.16 12.64 4.44 2.05 12.07 0.2 0.73 -14.25 -0.38 0.92 1.42 -2.72 -0.24 1.81 > 1183.874 > 311.3 > 2 5 10 $$$$