4495960 -OEChem-05241306553D 57 59 0 0 0 0 0 0 0999 V2000 -4.1926 -2.3850 -1.1840 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2669 1.8521 -0.0212 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7351 3.1001 0.5701 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6946 1.5114 -1.3726 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8207 0.7130 -1.1961 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2559 0.4181 -1.5962 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6714 0.5667 1.0526 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 1.8879 0.1413 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0470 -0.7118 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 1.8622 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 -2.6192 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 -3.1826 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 -1.3793 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 -1.2659 1.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6581 -2.5060 1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 1.0867 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8547 2.6460 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7526 1.8792 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4003 1.0953 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 2.6544 1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8352 -3.3246 -1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 -4.5088 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5299 -0.4035 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8647 -0.7915 0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0326 0.3243 -0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6336 -1.3865 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1775 0.9435 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9789 1.4593 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 1.1821 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3849 -1.0226 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9288 1.3073 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8409 -1.0023 2.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 0.8279 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8697 -0.9631 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1146 -0.7454 2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 -2.9300 2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2908 0.4756 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 3.2518 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 0.4708 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9504 3.2670 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3276 -4.2894 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4705 -2.7459 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 -3.4829 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -5.2889 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 -4.8085 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 -4.4733 -0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2146 -1.7089 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6069 -0.0226 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 2.4842 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9127 -2.4355 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8668 1.7190 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1795 2.5284 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1389 1.1715 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6732 2.3613 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5382 -0.0885 2.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8359 -1.2851 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1404 -1.7971 2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 5 25 1 0 0 0 0 5 28 1 0 0 0 0 6 29 2 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 8 18 1 0 0 0 0 8 29 1 0 0 0 0 8 49 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 20 2 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 32 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 30 1 0 0 0 0 26 50 1 0 0 0 0 27 31 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 4495960 > 1.2 > 1 208 114 138 184 25 248 22 226 260 31 17 239 139 95 264 270 123 53 146 160 201 117 65 276 195 170 125 216 148 257 152 192 18 286 140 283 37 274 27 101 35 126 263 38 279 32 175 246 43 199 85 163 127 245 74 284 281 88 106 277 67 61 266 157 86 250 200 278 144 235 162 24 229 150 289 9 209 242 94 204 83 110 165 145 230 220 80 64 134 275 14 221 231 73 99 100 28 130 131 255 262 105 19 55 282 51 119 161 205 240 33 233 178 136 244 109 265 97 21 236 232 115 40 197 196 185 69 172 147 62 272 243 202 15 79 20 210 132 211 287 98 70 71 60 237 247 193 166 253 77 90 133 198 177 267 259 214 16 78 120 6 68 156 122 153 30 188 46 113 194 59 141 56 91 234 81 258 164 223 167 285 180 66 241 249 75 12 102 222 143 118 224 124 179 176 174 228 155 34 273 215 219 191 128 54 173 207 217 252 39 76 187 13 182 142 8 213 107 129 190 212 225 256 23 183 203 108 36 268 227 92 63 137 181 44 7 168 254 111 49 189 3 158 159 93 171 48 186 169 154 271 72 288 116 151 112 149 238 96 251 52 41 218 104 10 261 26 121 280 50 5 103 206 87 58 2 82 89 135 47 269 42 29 4 84 57 45 11 > 43 1 -0.11 10 -0.01 11 -0.14 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 1.45 20 -0.15 21 0.14 22 0.14 23 -0.14 24 0.14 25 0.08 26 -0.15 27 -0.15 28 0.34 29 0.57 3 -0.65 30 0.11 31 -0.15 33 0.42 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 49 0.37 5 -0.36 50 0.15 51 0.15 54 0.15 6 -0.57 7 -0.76 8 -0.55 9 0.2 > 9 > 11 1 1 hydrophobe 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 10 16 17 18 19 20 rings 6 23 25 26 27 30 31 rings 6 9 11 12 13 14 15 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00449A5800000001 > 88.1429 > 55.851 > 10316853 100 18113900437846721882 117089 54 17627238853832597934 11991303 11 13406804332832705161 13008946 62 17465403188907481812 13533116 47 18341891887579391736 1361 2 18409445869395516218 1361 4 18408603690965193411 13617811 41 15719392815569359551 13751561 76 18272102581882954566 13782708 43 18114740439424158277 14400156 147 17407676208915036946 14675020 138 18270381907179729672 15183329 4 18343863334099052397 15347590 135 18058998588842169952 15352257 5 18260266365416715635 15467298 65 17985811847659660359 15475509 35 18411412908344814136 15721738 202 18272930484004645050 15799311 1 18411143553918527005 16110190 28 18342452643490561223 16112460 7 18342746208668250299 17134984 74 17894633639029085066 17324776 126 16738591531408068938 17492 89 18195801865657541748 19301679 30 18260545589520015637 21033648 29 13326561948161514864 25222932 49 18129088082634845188 4073 2 18265894855285720841 4408954 64 14619399486190912574 4435113 14 18114188553170017467 5104073 3 18130792218474190737 5109719 28 18413116052505839003 6057620 51 18334585671958922588 6441014 3 17256520821430873490 86090 222 17967533458488768651 9831232 110 17968094188444893543 > 634.9 24.43 4.37 1.56 49.62 3.07 0.35 7.18 6.57 -8.72 0.1 0.18 0.71 0.76 > 1326.875 > 367.8 > 2 5 10 $$$$