4788500 -OEChem-06191316433D 46 48 0 1 0 0 0 0 0999 V2000 4.7198 -2.7607 -0.5179 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 1.8243 -0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 0.6311 2.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8716 -0.2312 -2.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1497 3.8860 0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 0.1275 -0.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1418 -1.1443 0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5597 0.6217 -0.2983 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 1.7244 0.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5689 2.0452 -0.5706 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4428 -1.3664 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6281 -1.6258 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4015 0.0843 0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7082 -0.3448 -1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7058 2.7137 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 2.7014 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3304 -2.3799 1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 -2.9123 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 -3.6919 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5992 -3.9555 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0855 2.3617 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 1.2616 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6002 0.9859 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 -0.3588 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7848 1.6239 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9638 -0.4584 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7623 -1.0862 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 0.8966 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8805 -1.1731 -0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7179 2.1939 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8193 3.7570 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5377 2.7251 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6575 2.2047 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 -2.1777 2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8561 -3.1152 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3276 -4.5224 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6583 -4.9855 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 3.1644 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 2.7371 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 2.7058 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 -0.8996 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8046 2.6787 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9068 1.3925 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2768 -1.5778 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7517 -1.8182 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -0.1675 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 16 2 0 0 0 0 6 22 2 0 0 0 0 7 26 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 40 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 41 1 0 0 0 0 25 28 2 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > 4788500 > 1 > 6 294 140 44 91 213 254 204 133 27 145 262 55 7 195 107 119 224 1 98 221 121 238 219 217 73 151 13 104 10 269 25 186 216 252 42 272 36 177 120 293 75 246 102 287 142 53 291 152 48 9 126 192 128 260 22 163 171 283 26 71 153 68 284 38 109 93 147 273 270 97 261 66 167 136 199 286 125 124 19 141 111 248 156 240 227 65 276 89 56 47 5 178 95 76 127 164 15 14 278 169 118 280 155 108 198 88 230 174 24 211 189 16 259 194 242 159 290 3 138 110 105 201 11 250 81 289 172 144 143 62 135 117 20 96 235 244 114 57 237 206 82 154 28 46 249 63 139 282 78 72 41 90 220 150 170 160 176 247 99 146 18 187 59 161 185 203 61 83 184 296 50 162 37 277 271 21 51 113 77 241 183 182 79 297 101 131 188 130 29 175 292 54 74 233 100 181 86 191 115 265 132 256 228 180 210 8 234 274 33 253 67 226 84 200 158 39 225 215 64 165 196 190 258 288 129 173 103 268 166 267 205 12 85 214 134 245 122 23 157 92 281 266 218 40 2 45 207 4 58 148 229 168 295 223 263 243 116 264 231 236 212 106 70 80 34 275 255 32 112 69 193 137 94 197 87 232 222 123 52 149 17 251 209 208 202 31 43 60 279 239 179 49 35 257 30 285 > 36 1 -0.18 10 0.36 11 0.09 12 0.09 13 0.54 14 0.54 16 0.66 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 0.34 22 0.57 23 0.12 24 -0.15 25 -0.15 26 0.08 27 0.18 28 -0.15 29 0.28 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.57 7 -0.36 8 -0.42 9 -0.55 > 8.2 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 8 11 12 13 14 rings 6 11 12 17 18 19 20 rings 6 23 24 25 26 27 28 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0049111400000006 > 85.5782 > 45.766 > 10391435 84 18336815490366499576 10483366 6 18269254877875699783 10928967 22 18127141989465661014 11135609 12 18261118525303379473 11135609 99 18120090582134637402 11963148 33 18263359202044253506 13782708 43 18202567281268436398 14461889 52 18342161299132360496 14659021 117 18262789782861730041 14844126 61 18409168822814430729 14866123 147 18410578418702523531 14950920 106 16629407028454717011 15064986 266 18411140260011271149 15250474 111 18188475888248556586 15361156 5 18114758087492509924 15799311 1 18338533958189257476 17627616 140 17894898599530320698 17780758 139 17988932175336955057 17844677 252 18412266164186564468 18927931 339 18408890632949624500 19315092 285 16769854336504408539 21133410 171 17472641153272078851 21133410 52 16399143133495993236 23466295 7 18188213229670814179 23559900 14 18338505443295581872 249057 3 18261674770581704701 3383291 50 18409731755931023507 395649 100 18333733508082544742 4015057 19 18059273432125760193 4073 2 18410292498049734416 437795 96 18271251512664828422 44802255 64 17241321362072026669 484985 159 18334852831961778199 508706 21 18410288095096196226 54583773 228 18335430102269672524 56633871 153 18195257835109640363 58260988 647 17908407397943946815 6431902 208 18338795719050061334 7970288 3 17978508968531374667 8863177 126 18341895221323008232 > 553.5 17.08 4.55 1.3 33.95 1.25 0.07 7.25 1.08 -6.38 -0.3 -1.75 0.56 1.34 > 1192.225 > 305.4 > 2 5 10 $$$$