10111431 -OEChem-05052411563D 60 61 0 0 0 0 0 0 0999 V2000 1.6619 -1.8663 0.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1141 1.5025 2.7906 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 2.1044 1.6547 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 -1.3284 1.9558 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6300 1.4299 -0.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1957 -2.2901 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4912 -2.8735 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1773 -3.3542 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 -3.7421 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 -2.7285 1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 1.4590 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5483 1.3941 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1612 1.4213 -1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4827 1.5159 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5933 -4.2371 -1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 1.4671 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3609 1.4798 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 1.4960 1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.5087 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 0.9559 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 1.5485 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -0.3581 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6727 -0.0222 1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1730 2.8285 -2.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8024 -1.2254 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3866 1.7461 -1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 -0.9141 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 1.2062 -2.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6859 -0.1237 -2.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 -1.6764 1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7578 -1.6196 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 -3.4611 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1602 -2.0436 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 -3.9357 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 -4.0444 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 -4.6166 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7384 -3.1701 -2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -3.5185 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 -2.1569 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5439 1.7212 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2808 2.1037 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1955 1.0532 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6348 0.7204 -2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2312 -3.3982 -2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1367 -4.8393 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4161 -4.8577 -2.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 1.4530 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 1.4719 -2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 1.5303 -1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0364 -0.6988 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7262 -0.4245 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3912 -0.0517 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7776 3.4946 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1746 3.2679 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6105 2.8253 -3.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 2.7851 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -1.9491 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6656 1.8217 -3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3831 -0.5440 -2.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0765 1.3813 2.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 25 1 0 0 0 0 2 18 1 0 0 0 0 2 60 1 0 0 0 0 3 21 2 0 0 0 0 4 25 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 23 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 24 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 17 19 2 0 0 0 0 17 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 26 2 0 0 0 0 22 25 1 0 0 0 0 22 27 2 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > 10111431 > 1 > 1 115 231 227 271 136 3 267 262 193 232 294 17 285 92 219 181 259 125 148 146 8 199 174 253 203 110 164 236 143 153 128 217 251 32 239 108 145 35 162 170 19 163 165 11 208 179 276 245 278 216 195 74 96 141 89 292 263 129 109 242 233 189 257 26 121 156 90 127 198 254 150 4 212 187 94 250 177 185 81 202 293 158 104 173 67 247 283 268 130 75 124 277 40 221 34 273 13 184 178 147 142 171 134 100 48 72 160 103 140 155 99 80 180 149 290 159 248 168 286 220 122 244 62 31 55 86 157 7 25 120 275 12 112 68 284 95 210 93 291 105 139 223 264 144 161 60 281 261 58 21 5 172 288 29 188 272 69 24 88 14 211 77 51 133 2 45 18 16 258 225 240 207 296 298 116 154 215 91 132 166 15 71 269 151 279 6 85 201 9 84 123 63 186 138 206 30 265 280 190 119 230 274 213 256 226 241 107 66 10 222 249 167 47 23 260 111 114 118 237 79 152 41 182 229 49 135 175 209 53 36 183 113 61 282 228 65 200 287 131 64 176 59 101 83 106 297 191 28 266 169 218 56 289 82 57 46 234 246 42 39 102 197 38 50 295 52 76 238 214 235 44 243 27 78 224 255 22 252 87 73 205 126 98 137 97 192 70 117 194 20 33 37 43 204 270 196 54 > 30 1 -0.43 10 0.28 11 0.1 12 0.37 13 0.37 14 0.09 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.53 20 0.09 21 0.4 22 0.09 25 0.63 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.57 47 0.15 48 0.15 49 0.15 5 -0.84 56 0.15 57 0.15 58 0.15 59 0.15 60 0.45 > 12 > 8 1 15 hydrophobe 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 4 6 7 8 9 hydrophobe 6 11 14 16 17 18 19 rings 6 20 22 26 27 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 009A49C700000001 > 88.5458 > 40.596 > 11578080 2 17059778965363534618 13617811 41 18042110103282187477 14117953 113 17684920306907381335 14840074 17 18261126183731286415 15210252 30 17391341188843475510 17357779 13 17907877432711071194 21285901 2 17766270260274440351 21304303 94 18198349463626125046 23559900 14 17606111784552740456 238 59 18041854895898047608 27425 322 16226620559394087021 3052486 1 18189041148683054898 3298306 158 18261389980247956329 484985 159 17485967178507677750 > 568.35 9.25 4.58 2.38 0.17 5.33 -0.12 -1.98 -4.59 4.84 -1.35 -0.22 -0.34 -1.19 > 1183.709 > 324.3 > 2 5 10 $$$$