70778860 -OEChem-05032423523D 40 41 0 1 0 0 0 0 0999 V2000 2.8728 -0.8700 -2.2744 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1777 -2.1803 -0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 2.0784 -0.1986 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6914 -1.9789 0.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 0.6173 0.0829 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 0.0806 0.3715 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2365 -0.3002 0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1624 1.6805 -0.0577 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0805 1.3603 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 -0.7411 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8166 -1.0118 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1670 1.9252 -1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 0.9390 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 -0.0408 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4843 -0.2090 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9069 0.3041 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7503 -0.4664 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 0.2752 1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1408 -0.5760 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2313 0.1655 1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9529 -0.7915 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8813 -0.2601 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 2.6087 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 2.1611 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8164 1.2794 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 -1.4129 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9521 -1.0168 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 2.2757 -2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 2.6871 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 1.0135 -2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3360 -0.6894 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2988 -0.9468 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0517 0.8067 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1139 1.0393 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3509 0.6014 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6627 -0.9066 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8078 0.4099 2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9639 -0.3458 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4300 0.6867 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0385 -0.9194 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 11 2 0 0 0 0 3 13 2 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 21 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 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 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 70778860 > 0.8 > 1 94 307 261 100 262 204 299 305 52 143 28 176 250 173 179 202 234 193 277 56 258 127 284 296 288 47 161 265 129 107 108 191 169 263 215 16 105 278 276 109 264 30 301 274 271 231 137 69 24 182 104 275 206 178 48 142 210 159 120 223 186 170 121 188 95 240 84 184 273 53 245 96 82 207 11 254 229 300 285 79 252 306 118 39 157 212 149 243 211 65 99 297 136 289 283 126 64 115 282 125 112 86 144 40 232 226 221 76 141 77 208 298 201 148 249 70 257 153 225 189 55 246 291 217 156 36 248 74 247 286 146 280 270 235 98 168 6 147 132 92 181 268 158 230 303 199 44 42 85 216 38 139 32 220 13 222 89 177 9 116 236 219 59 33 2 160 237 145 185 114 195 197 174 71 171 162 194 58 133 165 256 218 227 192 63 19 80 304 259 203 209 23 41 241 140 134 138 78 4 166 242 124 295 18 103 266 49 15 269 214 213 172 101 102 183 122 12 123 198 27 60 152 150 279 260 272 119 154 113 8 167 17 106 196 72 111 151 93 128 81 164 180 155 239 293 91 224 54 37 290 251 20 255 67 175 205 253 302 233 29 87 292 228 3 5 50 187 10 281 73 26 244 88 163 287 57 14 7 51 294 35 21 62 238 97 75 267 34 117 25 61 135 130 190 31 22 66 83 68 45 90 200 46 110 131 43 > 27 1 -0.18 10 0.36 11 0.57 13 0.57 14 0.12 15 0.06 16 0.06 17 0.18 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.57 22 -0.15 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.37 5 -0.66 6 -0.48 7 -0.8 8 0.3 9 0.3 > 6 > 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 6 14 17 18 19 20 22 rings 6 5 6 8 9 10 11 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 0437FFEC00000001 > 74.2555 > 30.447 > 11089746 13 13551471479565280383 11963148 33 18261104201477944659 12035758 1 17987781000227914762 12166972 35 17022903458259579132 12236239 1 17240201015257054272 12730499 353 17632859720487020902 12778500 126 15841285761304457163 12916748 109 18341891883648220112 13464513 79 18410856572529979204 13533116 47 15698005111217734342 13862211 1 18260827102871291843 1420 363 18343864420303713659 14251752 14 16950271893972731837 14294032 229 17679020392454982917 14341114 176 16845576417623191385 15048467 5 13254791365307471522 15183329 4 13767919109769221981 17349148 13 17822296768515286869 17844677 252 16917075442822364081 1813 80 18336272275002144957 18222031 100 18114183038072818804 19141452 34 17632009844737007943 20028762 73 18270678787545169719 20281389 69 11743842456384900819 20567600 347 18334014952177372330 21150785 3 17967257507546498542 21267235 1 18410016541757553585 21521721 280 17775564282061864218 21623969 137 17346884442040273807 22224240 67 17561072635962807634 22956985 138 17681542641906210770 23402539 116 17458621181599693877 23536379 177 14995997736040243331 23557571 272 18340211795183805292 23559900 14 17023469780126557929 239999 70 18202285805642820742 29717793 49 16515401841877808394 3411729 13 18119526785392144448 4325135 7 18410858789487783588 4340502 62 16343703240145520310 465052 167 18187083970582750322 5104073 3 17987234430588949746 59682541 35 18129937991663402331 59755656 215 18412261723027142283 7495541 125 17241053205430093585 8272917 22 15339126719192830716 > 422.07 14.66 1.71 1.31 16.39 0.18 0.52 -4.77 -2.1 1.07 0.28 -1.92 0.03 1.01 > 871.84 > 240.8 > 2 5 10 $$$$