46782036 -OEChem-04252409313D 49 49 0 1 0 0 0 0 0999 V2000 -0.5971 -1.0998 -0.0926 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.0405 0.0957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2397 1.2493 1.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 -2.7627 1.4875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8303 -0.1119 -2.0838 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9176 -2.3671 1.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5706 -3.2145 -0.9469 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3963 1.8673 -0.8504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 -0.9047 1.0601 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5752 0.1164 0.4466 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8332 0.1543 0.0844 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2178 0.1479 -0.5785 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4265 1.4766 0.7234 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6860 -1.3147 -0.4410 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1448 2.5959 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9897 -1.7775 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 -0.2924 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1880 -1.5276 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4266 3.2514 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 3.6707 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9353 -0.6575 -1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3321 -0.8239 -0.6185 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6083 -2.2545 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0888 1.3871 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2667 2.1516 1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 0.4353 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1735 1.8219 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2614 -1.9083 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2609 -1.0566 1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5914 2.2119 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4231 -2.5973 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.0936 -1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6287 -1.0830 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1674 0.7549 1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1924 4.1688 -1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9611 2.6129 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 3.5306 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 4.4940 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 3.2712 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6623 4.0902 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 0.7207 2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8386 -1.2869 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 0.3836 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0703 -0.6073 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3429 -0.1685 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0983 -3.2966 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5481 3.1848 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0540 1.6850 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3309 2.1557 2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 12 1 0 0 0 0 2 34 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 23 1 0 0 0 0 6 46 1 0 0 0 0 7 23 2 0 0 0 0 8 24 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 46782036 > 1 > 1 132 243 234 74 217 88 137 220 53 219 50 87 12 83 157 76 252 215 198 111 259 293 80 152 247 135 274 93 246 211 41 20 283 112 102 105 79 183 175 172 115 270 43 232 204 174 91 127 158 77 180 147 15 288 14 295 154 182 176 37 109 184 39 222 17 185 281 162 245 113 231 290 186 67 218 84 130 49 268 150 156 177 10 33 26 59 284 244 255 213 28 141 263 116 179 21 261 260 34 122 224 30 250 193 47 161 107 226 205 120 267 55 294 264 282 119 27 144 24 114 233 92 195 101 149 242 212 292 221 225 133 191 142 189 95 98 16 159 31 171 206 266 214 160 94 139 187 227 110 275 165 272 89 278 85 136 239 73 75 8 203 145 289 251 32 58 23 223 287 153 121 138 68 285 7 4 97 208 269 44 210 279 66 228 229 9 178 256 197 25 29 168 118 38 201 237 190 46 126 54 40 148 5 286 81 202 103 280 271 249 276 65 108 166 51 42 146 236 188 57 173 123 19 60 106 196 277 90 100 61 167 265 134 235 258 45 262 192 70 124 169 129 48 143 22 257 194 99 253 151 117 209 164 86 273 2 155 140 238 6 241 35 125 216 181 170 56 62 52 199 254 291 36 18 11 240 230 13 248 3 82 71 69 207 64 128 63 131 72 104 163 78 96 200 > 26 1 -0.37 10 -0.73 11 0.36 12 0.28 13 0.28 14 0.06 16 0.57 17 0.65 2 -0.68 21 0.23 22 0.36 23 0.66 24 0.57 25 0.06 29 0.37 3 -0.68 34 0.4 4 -0.57 41 0.4 45 0.37 46 0.5 5 -0.57 6 -0.65 7 -0.57 8 -0.57 9 -0.73 > 9.8 > 13 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 15 19 20 hydrophobe 3 6 7 23 anion 5 9 11 12 14 16 rings > 25 > 4 > 1 > 0 > 0 > 0 > 1 > 6 > 02C9D65400000001 > 68 > 66.038 > 10366900 7 17972880534064206651 10759866 29 18267873958941130317 11552529 35 18340763853585726951 11578080 2 17823114857054555789 12107183 9 18122342372350248283 12553582 1 18264761078229366410 12633257 1 18341619162078946853 12788726 201 18047475530677504976 13004483 165 17973718082851593672 13009979 54 18060151945846408088 13140716 1 18343585140034471649 13533116 47 18264767852036799263 13583140 156 18334572495019525911 13726171 33 17629513970427484401 14251757 5 18263925436507458933 14289901 80 18266735977465168899 14341114 176 18412268371752236235 14790565 3 18121221145822186156 15238133 3 18264786358665600085 1601671 61 18201159841253355622 17349148 13 17775282734218499537 17492 89 18268146637999112999 19078846 21 18341328920493340118 20600515 1 18129675092584095156 21033648 29 16988552468756161651 221490 88 18336551632585832368 23559900 14 18268134517906923487 3052486 1 17908158580827480836 312423 11 18268715072846862671 350125 39 18339929320096723983 4409770 3 17901656077624303173 5104073 3 18411978066090689642 5486654 36 18334299764380283379 7097593 13 18409442592271853703 8509985 295 18338513028629092053 > 467.29 9.52 3.95 1.34 3.65 1.69 -0.03 -3.35 -0.69 0.89 -0.29 0.2 -0.13 -1.37 > 938.989 > 276.8 > 2 5 10 $$$$