23551850 -OEChem-04262409093D 88 91 0 1 0 0 0 0 0999 V2000 0.1810 4.9933 3.7280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 7.6664 1.9440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3558 -2.0931 0.2406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 2.6727 -2.0646 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5305 -0.5862 0.9541 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 0.9174 -0.7954 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2379 0.8166 -0.8727 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3107 -3.2292 2.1301 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2728 -0.9497 -1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 -1.4225 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5690 0.4387 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 -1.9490 -1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8151 -0.3788 -1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4355 1.4207 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0862 1.8895 -1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3506 2.4288 -0.6508 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2165 1.4119 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0918 -3.3178 -1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7375 -1.4330 -1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 1.9202 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9536 3.7531 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3525 1.1142 -2.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0064 1.5754 -2.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3538 -3.0200 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7647 3.7961 1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 4.8988 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6407 -0.3647 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2408 -1.4210 -1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4065 4.9973 2.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 6.0997 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2394 6.1492 1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5374 -1.9738 2.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3082 -4.2234 2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5872 -2.6443 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8489 -2.7616 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 -3.6579 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1713 -3.9011 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9679 -4.7974 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2309 -4.9190 1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5217 -4.0309 1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9619 -5.8857 0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 -0.8581 -2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 -2.3552 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8976 -1.6266 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7121 0.3860 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4891 0.8541 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8998 -0.8082 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 -0.2856 -2.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3877 1.6056 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6758 2.3759 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9649 2.0562 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 2.8432 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5423 0.4627 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 1.2206 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9827 -3.9557 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7776 -3.2141 -2.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3160 -3.8746 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1171 -0.6683 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4928 -2.2267 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7145 -1.0091 -2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 1.6251 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 2.7177 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0909 1.9197 -2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7132 0.2655 -2.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 1.9199 -3.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 0.7607 -2.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3586 -2.6739 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1826 -4.0015 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 2.9035 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9253 4.9047 -1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1382 -1.0215 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5241 -1.6871 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 6.9879 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7551 -1.2426 2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5092 -1.5282 2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4944 -2.1382 3.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2496 -4.4151 3.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3300 -3.9061 2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1195 -5.1816 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5805 -1.9660 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6606 -3.5628 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4822 -5.8073 1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8303 -5.0801 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2803 -3.5075 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5131 -3.6100 2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0990 -6.4067 1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9424 -5.4852 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0549 -6.6123 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 31 1 0 0 0 0 3 12 1 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 4 23 1 0 0 0 0 5 27 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 7 27 1 0 0 0 0 8 24 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 42 1 0 0 0 0 10 13 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 14 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 17 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 29 1 0 0 0 0 25 69 1 0 0 0 0 26 30 2 0 0 0 0 26 70 1 0 0 0 0 27 28 1 0 0 0 0 28 34 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 80 1 0 0 0 0 36 38 2 0 0 0 0 36 81 1 0 0 0 0 37 39 2 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 38 41 1 0 0 0 0 39 82 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 40 85 1 0 0 0 0 41 86 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 M END > 23551850 > 1.6 > 1 219 204 176 260 191 278 54 77 11 117 246 237 169 140 90 255 161 227 175 138 24 211 20 128 59 119 32 46 19 92 152 75 91 221 110 84 150 51 264 198 74 94 63 235 205 164 15 3 231 242 123 42 193 35 236 82 83 228 277 13 156 9 81 147 172 105 185 95 168 73 47 136 107 184 253 257 68 118 209 17 53 18 144 100 50 208 114 220 268 187 181 145 113 122 121 159 127 56 162 134 80 52 163 48 186 271 218 109 215 177 225 130 135 131 70 160 27 66 125 69 96 49 202 265 78 165 72 281 60 93 199 133 116 269 28 149 6 206 129 36 153 99 98 258 16 157 139 102 178 226 230 200 189 155 170 166 194 34 252 267 254 201 167 103 40 180 10 115 266 132 89 249 146 88 141 250 31 143 195 238 37 275 158 7 171 33 12 272 270 64 62 101 245 247 212 151 76 276 126 279 38 41 273 108 5 239 197 106 30 179 261 25 214 39 14 240 244 262 67 45 243 210 174 120 192 182 263 229 213 29 58 22 216 196 233 223 85 44 79 97 222 4 154 234 142 111 203 256 23 112 86 248 259 188 274 21 71 26 173 190 224 232 124 61 183 280 57 87 2 148 43 55 251 8 65 217 207 241 104 137 > 41 1 -0.18 12 0.28 13 0.27 14 0.27 15 0.27 16 0.42 2 -0.18 20 0.3 21 -0.14 22 0.3 23 0.28 24 0.55 25 -0.15 26 -0.15 27 0.57 28 0.2 29 0.18 3 -0.56 30 -0.15 31 0.18 32 0.27 33 0.27 34 -0.14 35 -0.15 36 -0.15 37 -0.14 38 -0.14 39 -0.15 4 -0.56 40 0.14 41 0.14 5 -0.57 6 -0.81 69 0.15 7 -0.66 70 0.15 73 0.15 8 -0.81 80 0.15 81 0.15 82 0.15 > 13.4 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 3 12 18 19 hydrophobe 6 21 25 26 29 30 31 rings 6 34 35 36 37 38 39 rings 6 4 7 16 20 22 23 rings 6 6 9 10 11 13 14 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 01675F6A00000001 > 121.0798 > 50.747 > 11093857 5 17695909926350338854 11093857 51 17608378170149353428 117089 54 18334297522091441111 12342043 65 18041557053059415543 12522641 68 8069728742004803328 13955234 65 18052819440403805693 14004919 189 18197496213023151601 14017579 89 17623293079898102233 14068700 675 18264200332242949886 14400156 147 18113607959289899386 14910700 183 17909525579498944552 16096371 109 17981594177010722689 16758388 162 18340497721007463065 19319366 153 18192434302001889340 21716022 299 18186811279199425620 4435113 14 17387149748152185851 4561138 5 18128822031492238913 4616759 239 17407926949125740402 6058803 2 18119828919614989876 6201320 77 17605585248165667531 6679774 75 17692784384312791896 6697151 62 18200290196528814341 86090 222 17677336159541708435 > 814.95 16.94 12.63 2.83 9.65 16.66 -1.48 -42.08 -6.23 -4.22 -10.41 2.88 1.37 -0.88 > 1687.817 > 469.2 > 2 5 10 $$$$