2570993 -OEChem-04242412293D 42 43 0 0 0 0 0 0 0999 V2000 -9.3074 -1.2186 0.7261 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 0.4389 0.3265 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 -2.3236 0.3452 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1287 -0.4889 -0.7308 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5564 0.1389 2.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8474 0.8870 -0.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3746 0.6372 -1.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3870 0.9127 -0.1021 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0947 -1.4432 -0.2013 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 2.3842 0.5443 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2534 0.0200 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0522 1.1043 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7664 -1.3570 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9550 -0.3449 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 0.1594 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2485 2.0901 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6365 -2.7736 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 0.3225 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 0.5936 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 0.7030 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0896 0.4090 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4622 0.3631 0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9542 -0.0226 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7228 -0.1233 1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2149 -0.5089 -1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5993 -0.5593 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3278 2.6134 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2589 1.8197 -0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8218 2.7487 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9888 -2.8078 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4958 -2.9382 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -3.5687 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 1.2278 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 -0.5594 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1949 3.1831 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6321 2.5325 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9218 -0.2310 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7603 1.5698 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8190 0.7176 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6577 0.0150 -2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0095 -0.1508 2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8857 -0.8449 -1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 19 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 15 18 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 M END > 2570993 > 1 > 1 258 29 174 153 155 140 63 251 200 226 198 220 288 263 4 96 22 35 116 120 89 100 207 166 151 51 256 273 224 282 269 144 85 183 24 266 296 271 244 179 2 272 160 186 123 83 6 280 164 231 249 145 148 192 142 261 208 77 87 214 58 162 254 118 14 236 285 131 213 293 82 128 7 253 111 219 292 194 113 39 40 297 26 275 242 46 262 177 37 181 295 10 16 234 80 18 227 11 107 246 69 248 19 201 291 238 23 171 279 232 182 59 195 156 5 289 290 132 247 62 74 110 197 218 47 191 64 45 53 15 286 50 265 298 91 42 9 170 203 27 281 284 149 159 86 92 137 264 75 94 212 169 66 205 48 184 135 221 245 106 20 243 13 202 216 274 210 283 278 79 267 187 268 241 109 108 3 129 36 125 294 206 17 196 68 223 41 56 180 230 117 21 190 225 239 33 8 81 141 60 112 84 250 139 88 147 126 259 71 233 257 127 32 237 188 178 12 146 102 133 276 34 287 30 54 209 119 61 90 277 115 78 222 240 43 52 138 157 31 175 25 204 161 260 44 136 168 67 124 104 217 252 95 55 193 98 229 49 150 76 152 57 172 235 65 99 165 154 176 105 97 211 72 143 228 122 70 28 93 73 130 163 121 270 173 103 101 38 114 189 199 167 255 158 134 185 215 > 32 1 -0.11 10 -0.9 11 0.03 12 0.21 13 0.62 14 0.69 15 0.49 16 0.3 17 0.3 18 0.34 19 0.66 2 -0.43 20 0.34 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.11 3 -0.57 35 0.4 36 0.4 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.36 7 -0.57 8 -0.47 9 -0.42 > 7 > 10 1 1 hydrophobe 1 10 cation 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 21 22 23 24 25 26 rings 6 8 9 11 12 13 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 00273AF100000001 > 72.3336 > 50.755 > 10299344 5 17989488528568697367 10391435 84 17895475942519666739 11315181 36 13190341271670545813 11524674 6 15123504835713042909 11719270 70 14634863145823354368 12166972 35 18272652363640667537 12236239 1 17703790314341691360 12516196 113 17822007619165585797 12730499 353 18260547823255735778 13533116 47 18343581832766891168 13668630 136 18040716974915755123 13685833 64 18334296466245748235 13782708 43 17896597289096861650 13914758 101 9439414531473427839 14251764 18 17704353282128693789 14856354 85 17060336362562259621 14933364 13 18408603639341228821 15183329 4 17275384305103831023 15352257 5 18341894099994334679 15419008 47 17603578647766242981 15510794 2 18113334207170723491 15716309 27 18273495672432306575 15799311 1 18060426828301838943 15849732 13 17749389287129847439 17844677 252 18411700950717222077 18335252 98 18407760352086514489 21095086 128 18343302578720996911 21150785 3 16298106489084564239 21267235 1 18202004309017349628 21315759 40 17775566459831893901 21774942 28 7925369436752084367 220451 1 17846493755816059735 221357 26 18335980892258575052 23035841 295 17561081419529416309 23081809 10 17918273147531820409 23424782 7 18113901580666120635 23516275 137 17774464714484625335 23522609 53 17702967918679116665 23559900 14 18262514909635037385 3004659 81 16056598789649641792 33532 11 18341894082814341959 34797466 226 18040718086267942532 397638 26 13398629459742711775 4073 2 18260832656332928330 4325135 7 13117998903229610307 44880568 143 17312820455743042061 46194498 28 18113618963608054580 465052 167 18059573555817905998 5385378 56 14548750473642006853 54039377 194 17987801792334127174 57527295 17 17535475821317838146 57634706 280 17749947886197138632 59755656 520 17131827695089753319 > 490.85 26.8 1.87 1.22 33.59 0.7 0.02 7.14 -0.32 -4.41 -0.03 1.38 -0.07 0.84 > 1021.579 > 284.4 > 2 5 10 $$$$