60580161 -OEChem-04262421083D 52 53 0 1 0 0 0 0 0999 V2000 2.5644 -4.3933 -0.8884 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7058 -0.1505 -1.9690 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 -3.1671 1.9816 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 2.2074 -2.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -1.0256 -1.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1521 -0.1269 -3.3487 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 1.4379 -1.4794 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 1.1915 -0.1612 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 1.6766 -0.3429 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2228 3.0103 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 2.9540 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9664 1.7242 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6372 1.9628 2.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 4.3232 1.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 0.6700 1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1158 -0.5417 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 1.1988 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -0.8066 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3991 -0.2716 -1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9453 -1.1175 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5117 -0.5775 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 -1.4232 1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3414 -1.1534 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 -1.6563 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -1.4991 2.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4554 -2.9661 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5311 -1.4804 1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4718 0.8366 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 3.3799 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 3.7681 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 2.5997 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4692 2.2048 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5839 0.9300 2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.9866 3.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3043 2.2133 2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 4.2611 2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 5.0403 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4279 4.7206 2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 1.2033 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 0.8764 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9219 1.9893 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3786 1.3996 -1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 0.2389 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 0.1832 -2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 -1.3328 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5065 -0.3624 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 -1.8720 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1199 -1.3455 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9274 -1.1090 3.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8721 -2.4984 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2959 -1.4049 2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3552 -0.7859 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 12 2 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 60580161 > 1.2 > 1 101 221 10 226 159 257 128 138 213 45 37 145 211 222 79 196 248 202 133 78 14 250 177 253 31 154 103 197 201 110 134 151 217 89 97 121 82 115 33 230 166 59 44 258 174 127 3 111 113 11 209 259 164 178 207 126 167 137 94 184 224 186 130 252 85 231 212 216 185 144 157 191 61 135 66 239 41 34 96 160 244 170 150 192 234 173 77 220 72 205 190 141 52 46 56 49 109 198 182 123 15 180 227 118 162 246 229 70 228 38 243 112 194 22 261 62 179 124 28 12 29 206 95 249 57 13 219 86 148 131 68 32 225 181 7 117 48 210 81 125 158 65 107 152 90 140 247 176 218 16 40 156 200 183 139 26 25 155 74 119 69 163 245 142 104 251 146 132 54 232 17 67 165 24 21 255 241 99 102 53 236 8 235 116 35 136 87 100 9 254 108 171 92 71 242 75 47 238 215 161 143 76 58 42 187 2 256 105 223 188 260 168 106 55 39 214 64 83 172 91 88 19 208 5 23 204 80 27 98 203 120 50 122 43 60 73 129 149 193 84 169 175 30 147 18 240 189 153 36 233 6 51 63 195 4 114 93 199 20 237 > 30 1 -0.06 12 0.57 15 0.48 16 -0.01 17 0.3 18 -0.18 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.11 26 0.1 27 0.14 3 -0.08 32 0.42 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 6 -0.65 7 -0.91 8 -0.66 9 0.42 > 9 > 8 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 11 13 14 hydrophobe 5 3 18 24 25 26 rings 6 16 19 20 21 22 23 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 039C614100000001 > 42.8049 > 40.614 > 10064457 181 17610909262974529184 11421498 54 18341904016683080448 12156800 1 17409122130205827527 12403259 327 18123202448636844723 12422481 6 17630051447646544409 12522641 24 18265338486229967859 12788726 201 18271527507257604593 13135754 10 17982735168847152394 13583140 156 18125149688109168583 13965767 371 16845282835012548763 14251757 17 17459449092733779775 17974551 9 17125614143900331312 20600515 1 16887176298579506800 21033648 29 15841563980796015235 21421861 104 18264227866982839833 23559900 14 17313658252826596422 2818148 4 17976558121623866622 345986 75 18339349778452491259 35225 105 17344620435861227960 392239 28 17983262071762454000 484985 159 17176009120887863611 57527306 92 17773330116941161457 57527585 103 17470995996045025511 81228 2 17545852968346178302 8509985 295 18341892992203625345 > 541.72 7.6 4.9 2.63 6.02 1.11 0.45 -5.51 -1.33 -2.23 -1.81 0.31 0.29 -1.16 > 1075.719 > 327.1 > 2 5 10 $$$$