8031181 -OEChem-04242409163D 45 47 0 0 0 0 0 0 0999 V2000 -0.6895 -1.5293 0.6405 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.0192 0.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4675 2.8200 -0.4129 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 2.9763 0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0223 -1.4112 1.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5613 -1.5165 -0.0517 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8563 0.5967 0.6884 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1404 0.6091 1.0851 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9595 -0.9075 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1354 0.3364 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7128 -0.0303 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3522 -1.3446 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2894 -2.4990 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 -1.2723 -2.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4515 -0.6180 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 0.8449 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4285 0.1599 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 2.2776 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 -0.1902 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4506 0.0712 1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4385 4.2409 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1832 -0.2350 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5414 0.5413 -0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2096 -0.3307 -1.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1952 -1.5706 -1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2075 1.1174 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5405 0.7494 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 -3.1735 1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1424 -3.0768 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 -1.4342 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2655 -2.2036 -2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1115 -0.4812 -2.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6622 -0.4109 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7875 0.2374 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0597 -1.4895 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 1.5998 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 1.6105 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 0.8261 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3526 -0.8265 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2058 4.5475 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5831 4.7430 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5431 4.5141 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 1.5982 -1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6468 -0.0860 -2.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5728 -2.5415 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 22 1 0 0 0 0 6 25 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 36 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 8031181 > 0.8 > 1 242 143 155 53 225 167 254 272 231 179 12 90 116 256 190 270 47 98 206 209 170 44 131 21 15 211 184 76 253 109 207 104 186 182 267 205 40 269 259 153 43 222 268 6 235 101 142 263 33 80 173 217 95 71 239 134 108 227 181 277 288 224 264 73 72 243 92 105 146 185 29 99 279 77 135 149 197 56 55 111 139 11 176 106 210 51 221 137 48 241 120 140 171 130 9 199 273 37 174 50 240 19 63 148 93 255 229 113 286 147 42 156 201 136 161 13 75 195 244 67 196 285 144 165 85 246 7 127 289 258 107 290 220 166 59 141 251 200 203 112 180 145 34 237 284 60 213 23 230 69 183 208 114 232 28 164 20 280 45 118 84 188 226 198 234 126 215 212 122 41 247 262 249 94 158 110 248 39 132 236 18 275 32 81 178 10 22 124 38 214 202 2 17 260 172 91 123 266 125 218 168 238 79 175 54 223 281 97 192 36 154 26 250 265 287 252 82 219 89 3 150 162 193 245 274 102 276 35 103 57 119 177 163 64 24 283 159 46 66 152 78 5 204 271 87 157 138 151 115 27 257 68 121 117 228 278 70 189 160 100 74 86 129 14 169 282 52 233 16 194 128 96 61 8 30 65 191 261 58 187 133 49 4 31 62 216 88 83 25 > 28 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.81 19 0.69 2 -0.56 20 0.48 21 0.28 22 -0.04 23 -0.15 24 -0.15 25 -0.01 3 -0.43 36 0.37 37 0.37 4 -0.57 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.28 7 -0.49 8 -0.73 9 0.28 > 7.8 > 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 5 6 22 23 24 25 rings 6 2 9 10 11 12 13 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 007A8BCD00000001 > 55.4679 > 50.854 > 10670039 82 18260552174236896140 11056379 131 18338517421969568905 11524674 6 15841549678428352199 11578080 2 14619144536968580297 12166972 35 17676773157641971389 12236239 1 17385721395988286634 12390115 104 18127979598763027969 12788726 201 18115016420668270873 12954195 1 18270685264070216400 13009979 54 18129669733192507649 13533116 47 15913329117847714522 13540713 5 17825941529724254448 13617811 41 18335135397374820526 13668630 136 16773804684451674822 13673619 4 17917715699563172920 13757389 114 18124605188766447957 13782708 43 17704069594906689982 14347332 77 18339637824755791386 14528608 73 17313104181203246590 14556957 393 18040725740010681548 14840074 17 17988925599626285879 14910302 57 18131062736851789226 14955137 171 18267590276867791723 15183329 4 18408327670623400338 15250474 111 18188483567734900162 15348495 7 8069736370267244894 15475509 8 18412545410054207985 15575132 122 17458343005131240014 15961568 22 18262795311255604312 16087824 20 18264767659396786789 16994733 274 14634857631670519053 17844677 252 17489591169054120256 21267235 1 18410295848282519891 21424621 283 12613301020255928639 21641784 216 17822290145913574796 21857420 4 16190537104436874438 22122407 14 14635163308661543558 221357 26 18342458140984889632 2215653 11 18202001049227083094 2297311 6 18411141341931352243 23366157 5 17608646111805764490 23402539 116 18340194246406122625 23557571 272 18343305829536583780 23559900 14 18265890435627262409 23576562 1 18042958969403481159 25147074 1 17896592891424507794 255183 451 18049722121007817479 2838139 119 14634860981481525270 2916195 48 11530473437242984711 3004659 81 18113898299189702892 335352 9 18408598185428640631 34797466 226 18271807964748747208 437815 12 17846780719244250480 46194498 28 18273498992584925596 497634 4 18130796624735973224 59755656 215 18410854339221488007 59755656 520 17914343385568786385 7237137 82 18113612357252228669 > 479.03 15.52 3.14 1.33 14.93 3.92 -0.46 -8.64 -6.69 -2.3 -0.41 1.14 -0.35 0.13 > 1011.949 > 272.5 > 2 5 10 $$$$