4123643 -OEChem-05201320503D 48 50 0 0 0 0 0 0 0999 V2000 -5.6175 0.0663 1.5046 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 2.9190 1.8128 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1235 -2.6646 -0.6254 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0402 0.7718 -2.3124 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7670 0.6697 -0.9608 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 1.7538 0.3872 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6945 -0.6831 0.3889 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5716 0.4110 -1.2357 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1492 2.0291 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6339 3.1767 -1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 3.9152 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3423 0.5379 1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3587 2.8228 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0801 -0.8569 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2904 -1.6175 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 -1.3144 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0483 -0.3709 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3411 -1.4971 -1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4609 -0.6051 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3817 -0.5379 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6745 -1.6643 -1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6948 -1.1847 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2263 -1.7410 1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7916 -0.3158 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3397 -0.7393 0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 -1.4520 1.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1104 -1.3831 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7618 -0.4457 1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1512 1.1617 -1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1736 2.3201 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 2.7830 -2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 3.8147 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 4.3915 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4852 4.6555 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8872 0.5648 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 0.5596 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 0.1064 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 -1.8257 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 -0.3017 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8997 -2.1575 -2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 -2.2958 2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9661 -1.7900 2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1714 -1.9086 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6585 -1.9851 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6120 -0.4183 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 0.6291 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9994 -0.8603 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4645 -0.9329 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 15 2 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 38 1 0 0 0 0 19 24 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 27 1 0 0 0 0 23 26 2 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > 4123643 > 0.8 > 1 39 38 98 188 140 201 301 125 211 296 107 74 273 180 243 76 79 22 231 69 291 40 83 50 272 134 152 174 232 158 44 227 205 81 101 293 274 67 109 297 300 191 198 215 216 112 287 244 238 144 137 256 75 228 47 181 204 149 167 91 24 306 45 185 298 51 121 264 207 70 278 302 159 118 229 138 132 131 135 281 88 60 290 255 72 154 53 179 95 217 68 66 166 276 93 103 282 145 25 86 253 157 151 13 171 177 30 223 263 23 294 225 106 20 43 292 49 267 128 64 194 114 172 147 209 183 136 89 289 162 196 84 160 14 105 77 19 247 29 46 249 251 222 178 35 189 233 59 36 218 195 169 7 150 37 242 286 163 275 280 104 17 61 26 199 266 12 248 146 200 173 245 268 240 15 270 202 111 10 224 203 170 184 235 92 41 123 260 11 288 120 31 57 143 230 62 78 250 94 236 34 82 116 234 32 279 28 127 65 8 153 241 168 265 90 129 305 186 214 99 80 277 54 246 226 97 130 156 252 100 257 133 182 63 56 42 295 206 219 139 283 164 208 165 85 259 9 176 2 285 48 58 115 18 87 96 262 55 155 213 5 52 126 108 187 193 254 284 73 148 175 258 271 210 119 16 197 6 190 237 221 4 261 27 192 161 21 117 110 269 71 141 122 3 304 220 212 33 299 239 113 303 124 142 102 > 33 1 -0.18 11 0.06 12 0.6 13 0.57 14 0.12 15 0.54 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.18 21 -0.15 22 -0.14 23 -0.15 24 0.13 25 -0.14 26 -0.15 27 0.14 28 0.14 3 -0.57 37 0.15 38 0.15 39 0.15 4 -0.52 40 0.15 41 0.15 42 0.15 5 -0.52 6 -0.66 7 -0.48 8 0.91 9 0.3 > 6.8 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 5 6 9 10 11 13 rings 6 14 17 18 20 21 22 rings 6 16 19 23 24 25 26 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 003EEBFB00000001 > 103.6831 > 40.68 > 10090160 65 18040711459381656106 10369192 42 16341425155611986776 10670039 82 18338245877779582222 10871710 139 18337686238428690557 10906281 52 18337123284802664371 10940486 97 17915449713531083807 11421498 54 18261380127118830474 11582403 64 15219190654984651557 11595378 159 18337107861073873202 12166972 35 17240486922619084766 12236239 1 18334851723565180498 12422481 6 18051716355774475713 12553582 1 18412262852598019571 12788726 201 18410014312279461601 13140716 1 18266454502572939138 13583140 156 16519353332028367312 13782708 43 16988573364098968670 13899415 154 18410858810661809471 13911987 19 18114751524197127358 14251757 17 16081355363205724391 14294032 229 18196095438793137425 14347332 77 18268994185697445558 14464042 87 18408042918312005124 14840074 17 18340496628983099313 14910302 57 17632303337290714830 14955137 171 18199489803550652547 15439362 3 17975970183561753765 15575132 122 18409452466343612780 15849732 13 17918275364272866039 1601671 61 18273217486868093471 17349148 13 17749107756033452290 17492 54 18261681483809766670 17492 89 17971184833779033802 1813 80 18413103987567164117 18222031 100 18201428225338975271 192875 21 18040149617977513988 19319366 153 17967803977236541794 20691752 17 18264468732701038082 20715895 44 17463675503730711821 21049683 271 18042688480546794733 21285901 2 17917438613626704142 21304303 64 17895203250345173749 2132832 1 17823119148037645840 21641784 216 18261399914033026828 22907989 373 18267009562434190597 23558518 356 17973722472071300011 23559900 14 16056883532748434762 312423 11 18116156576062425658 34797466 226 16415197944027460835 3493558 16 16877939412973871527 350125 39 18055640516736886258 469060 322 18409452453474535273 550186 7 14979407162286758881 7164475 11 18263638468536601758 7495541 125 17895479249539339995 > 539.68 11.92 3.37 1.77 2.22 4.17 -0.06 -5.04 -0.41 -1.82 -0.24 0.29 0.18 -2.38 > 1156.895 > 301.2 > 2 5 10 $$$$