9592443 -OEChem-04182421313D 41 42 0 0 0 0 0 0 0999 V2000 8.2229 1.1924 1.8588 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 -0.8302 -1.5126 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6012 1.6545 -1.5164 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6226 1.9074 1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1904 -1.6877 -1.6481 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 -0.8652 0.4256 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 -1.5473 -0.1666 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0096 -0.8762 0.1741 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 -2.0705 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1535 -1.4159 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 -1.1795 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6995 -0.0620 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3117 -0.2204 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4889 1.0678 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 -0.5221 1.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1262 -1.0042 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2097 -0.8182 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7226 0.1282 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7376 0.5167 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6090 1.7880 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3298 -0.0981 1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5295 1.2050 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8152 0.9196 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8302 1.3082 -1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8690 1.5097 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 -2.9695 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8982 -2.4051 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6271 -1.2467 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 -0.5018 2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7445 -0.9050 2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 0.5078 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0603 -1.8325 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6754 -0.3344 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9739 0.4124 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7661 2.8038 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0353 -0.2875 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0432 -0.5576 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8729 1.7690 -2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7130 2.1295 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 2.5554 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6018 2.7886 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 11 2 0 0 0 0 3 14 1 0 0 0 0 3 40 1 0 0 0 0 4 22 1 0 0 0 0 4 41 1 0 0 0 0 5 16 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 16 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 15 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 21 2 0 0 0 0 17 32 1 0 0 0 0 18 23 1 0 0 0 0 18 33 1 0 0 0 0 19 24 2 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 9592443 > 0.8 > 141 261 44 272 186 231 3 176 139 237 61 242 121 160 182 98 39 66 265 77 138 240 5 73 264 119 41 155 16 180 241 168 26 184 51 20 156 11 127 110 65 247 124 91 83 238 252 75 94 34 270 101 22 263 134 185 229 125 248 137 29 131 36 64 162 254 31 183 257 142 59 1 169 268 84 106 46 17 54 144 81 170 107 105 208 181 173 118 187 67 90 175 212 262 221 48 8 167 93 23 58 109 102 10 2 123 244 205 100 228 57 178 158 108 62 82 148 37 145 130 223 111 4 115 218 27 193 140 146 222 249 71 154 69 199 258 85 122 217 267 133 38 70 126 7 113 179 230 225 30 171 195 251 6 255 56 25 194 79 72 47 24 151 250 188 55 216 190 204 149 89 165 96 52 74 114 206 103 224 112 19 86 76 274 87 50 256 40 104 132 80 239 97 43 35 157 153 63 234 117 128 53 191 120 172 243 92 207 196 233 28 88 33 9 273 201 14 266 45 215 99 13 211 189 226 12 269 166 21 60 214 259 129 15 203 164 150 253 68 202 235 49 219 245 200 143 192 174 177 136 116 42 135 163 220 210 32 197 198 232 236 147 209 271 152 260 78 95 246 18 227 159 161 213 > 36 1 -0.11 10 0.33 11 0.57 12 0.12 13 0.09 14 0.08 15 0.06 16 0.54 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 0.11 24 -0.15 25 -0.15 28 0.37 3 -0.53 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.45 41 0.45 5 -0.57 6 -0.55 7 -0.51 8 -0.37 9 0.12 > 7 > 10 1 1 hydrophobe 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 6 12 18 19 23 24 25 rings 6 13 14 17 20 21 22 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 42 > 00925E7B0000008D > 78.9692 > 50.752 > 10 15 17458069265522614573 10369192 42 17989490719297489431 10554248 39 17987507109620714631 10692045 39 17240475884991179018 10883706 142 18410572898852201962 11408170 132 12895357672519007178 11475781 23 17704074019345087710 12596602 18 16081084887629955644 12895836 83 18131350808777142479 12895837 130 18341054132706882701 13167372 99 18186798076654313060 13668630 136 8862943874790602034 13673619 4 10809338941252717158 13690498 29 16557608919699151159 14251764 18 16660645185277434942 14556957 393 15123242077739376922 14849402 71 17313960743368358964 15183329 4 13254800118287296629 15188451 53 11386369257442361823 15276724 80 16629977520576334545 15352257 5 10735882763691336928 15419008 145 17459174232524390732 15510800 12 8430312493443764729 16994733 274 18411981364361757496 1818759 1 9295285071479989193 18222031 100 12535627163620473526 20028762 73 8358258138074863552 20281389 69 18408039615598114538 21033648 29 18336261358070426072 21304304 249 10737293437157233889 21637258 2 9799695878939736270 21756936 100 18335697269698074131 21987483 16 14130780040584975537 23559900 14 10663517293950859143 2838139 119 18335411418191367188 3009799 131 17274824683918882512 3383291 50 11602825709161626201 437815 12 9367345942287709666 445580 126 18334009484931092800 465052 167 8214138564805321394 5104073 3 16588575388704500345 5385378 56 18186798050911533122 543368 44 18131069321047028321 559249 180 9799695883677620203 563151 248 14779266440605957120 5718773 13 10881700022138174289 5937810 71 16845584093104485129 59682541 35 17822020826348107945 59682541 52 17060349470559990542 > 482.01 24.69 1.98 1.57 8.58 0.09 0.06 16.54 7.04 -1.32 -0.19 1.4 0.25 -0.38 > 1008.212 > 278.3 > 2 5 10 $$$$