23647193 -OEChem-04182421243D 57 61 0 1 0 0 0 0 0999 V2000 -4.6582 -5.6473 -1.3809 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9615 -4.6960 -0.5810 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 1.7210 2.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6796 -3.4907 0.3193 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3582 3.3303 0.0086 N 0 0 1 0 0 0 0 0 0 0 0 0 0.1718 2.7280 0.0744 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 0.2490 0.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 -2.8027 0.7766 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0787 3.3007 0.4909 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2612 2.3815 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4085 4.6054 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7959 4.3885 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5297 2.7093 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0356 1.5940 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6157 3.7534 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 1.9535 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 1.4102 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8948 0.0266 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9321 1.9757 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0299 1.1016 -0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 -0.6330 1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8073 -1.0334 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1289 1.1221 -1.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 -1.6467 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8899 -0.9913 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0501 0.0688 -1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 -1.5237 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -2.7188 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 -3.1512 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9027 -2.4536 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0189 -3.1969 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6486 -4.4344 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 3.5079 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0784 1.7762 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4242 1.7059 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 5.4312 0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6829 4.8649 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7019 4.0743 -1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3732 5.3175 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2777 2.2604 -1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4427 2.8347 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2110 1.9522 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3437 0.7471 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9865 1.1973 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3335 4.4729 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8545 4.3075 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5393 3.2723 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7387 2.9095 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1104 -1.1334 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8005 -0.0690 2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6961 -1.8652 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2658 1.9422 -2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6174 -1.7991 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8997 0.0792 -2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7053 -0.6944 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9828 -1.4575 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0396 -2.8358 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 29 1 0 0 0 0 2 32 1 0 0 0 0 3 16 2 0 0 0 0 4 8 1 0 0 0 0 4 28 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 41 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 M END > 23647193 > 1 > 1 140 238 28 118 272 224 254 27 57 107 100 246 183 159 192 285 206 160 65 235 2 135 250 103 129 138 101 255 22 141 110 271 139 128 242 40 216 116 152 236 217 113 126 214 273 158 95 221 198 15 83 195 225 148 7 287 175 111 257 186 130 276 16 249 60 119 210 229 173 222 153 67 266 102 219 180 94 168 243 165 89 251 201 268 240 62 247 6 61 137 75 42 56 125 142 149 122 45 69 176 73 55 72 289 282 245 151 14 286 76 220 87 281 24 177 143 228 241 204 162 293 98 199 35 23 81 259 68 258 280 31 115 274 64 12 85 105 93 237 233 211 134 91 170 117 212 17 166 209 234 291 270 184 290 292 78 104 227 278 54 263 202 77 161 41 260 80 163 231 19 200 215 33 114 294 58 10 277 9 208 190 205 262 79 13 284 38 239 133 181 50 29 18 172 167 131 253 92 283 132 86 248 3 25 97 232 226 179 39 106 252 36 156 264 223 66 279 82 21 218 26 109 154 267 59 144 261 96 207 71 197 112 43 88 74 5 108 32 188 47 182 147 90 127 124 265 121 20 63 123 136 185 244 164 193 230 275 70 84 99 4 155 295 288 256 46 8 269 48 196 11 51 44 146 213 120 171 194 178 189 145 49 191 157 187 34 30 37 53 174 52 150 169 203 > 37 1 -0.12 10 0.27 12 0.27 13 0.27 16 0.71 17 -0.24 18 -0.15 19 -0.15 2 -0.08 21 0.44 22 -0.15 23 -0.15 24 0.11 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.04 3 -0.57 30 -0.15 31 -0.15 32 0.16 4 -0.02 41 0.37 48 0.15 5 -0.81 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 7 0.05 8 -0.41 9 0.3 > 8 > 11 1 3 acceptor 1 5 cation 1 6 donor 1 7 cation 1 8 acceptor 3 13 14 15 hydrophobe 5 2 29 30 31 32 rings 5 4 8 24 27 28 rings 5 5 9 10 11 12 rings 5 7 17 18 19 20 rings 6 18 20 22 23 25 26 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0168D3D900000001 > 48.2191 > 55.917 > 11093857 51 17691107250447427771 11513181 2 18125154931910932823 12788726 201 18261958573957372306 14114211 80 18199199382362825337 14251757 5 18410859854085648357 14556957 393 17828233165876900076 14681490 219 18122347045332584366 14930077 153 17899164803862323204 15210252 30 17536872548254966388 15264996 19 18335427884821706645 16988056 13 17545599410382487725 17138139 8 18127952170711290445 18365409 1 18336554841064046836 18681886 176 18117275849204242776 19311894 1 18412265055905485159 20775438 99 18128794470065452500 21304303 94 18124883361012300692 21344244 181 17911814483033615262 21857420 4 17832416879727793477 221357 26 18123189262475920494 23559900 14 17548134892887053882 244849 19 17632284714597167624 3103668 31 18408882975582111735 38695281 34 17975422313248583760 4066623 53 18050845812852641844 4173938 77 17689434206663562023 437795 70 18341060725740553951 563151 97 18042424572592999148 6608658 132 18337386158344977439 > 632.6 12.12 8.58 1.39 6.12 0.83 -0.06 2.12 6.8 -17.97 2.33 1.13 0.2 -1.02 > 1363.203 > 354 > 2 5 10 $$$$