53300809 -OEChem-04182419313D 49 51 0 1 0 0 0 0 0999 V2000 -2.3779 -1.6186 -2.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 -1.0818 -0.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 1.3294 1.3618 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 -0.1638 2.7664 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1735 2.0071 2.2597 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 -1.0611 -0.7890 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2561 1.0888 3.1166 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1976 -0.1656 0.8788 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 -1.0604 0.8576 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1812 -0.8471 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5884 -1.5958 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3779 -1.4328 -1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 0.0083 1.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0522 -0.9333 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -2.4601 1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8336 -2.2426 -1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5391 2.0050 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 -2.0838 -1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5269 2.7647 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 3.5128 -1.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3113 0.2218 -1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5884 -1.2477 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2235 4.3021 -2.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0286 0.7543 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7204 -1.2234 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4674 0.2044 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 -2.6595 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4714 -1.1500 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 -0.1566 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 -0.5832 -2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3426 -2.6457 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8997 -2.5424 2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 -3.2721 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3161 -3.0015 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 -2.6307 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 2.6940 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 1.3091 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2869 -1.7418 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8336 -3.0161 -1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0253 3.4855 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 2.0738 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 2.8007 -2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 4.2000 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9834 0.6317 -2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 -2.1854 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2964 5.0476 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5254 3.6401 -3.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7397 4.8264 -3.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4307 1.7536 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 4 13 2 0 0 0 0 5 7 2 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 8 22 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 24 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 53300809 > 1 > 1 107 260 121 248 172 257 251 220 39 168 278 44 112 186 212 241 35 279 70 99 210 175 96 102 97 58 149 178 130 153 80 246 132 68 55 150 262 261 228 136 114 6 59 111 199 176 51 120 131 4 128 11 226 237 141 94 139 289 88 222 152 238 170 239 213 265 62 165 108 219 205 155 177 275 235 258 203 64 148 225 78 66 211 9 71 196 183 242 104 36 28 106 276 85 188 277 91 63 215 73 232 122 191 182 287 135 240 217 207 38 227 286 92 33 247 49 127 2 103 280 198 244 100 253 110 134 221 143 245 69 285 267 21 273 117 185 105 37 266 272 184 209 201 54 229 231 60 284 133 31 256 32 216 142 187 250 288 10 79 138 101 7 160 180 125 159 43 173 124 270 129 271 254 42 16 98 200 46 194 19 154 115 224 109 77 252 86 87 193 147 151 156 123 72 52 22 18 223 166 259 208 29 8 192 20 13 83 75 95 243 48 82 40 204 169 233 65 67 61 163 137 12 202 144 89 90 167 255 25 189 263 195 56 24 5 268 290 162 230 119 53 171 17 179 113 174 181 84 264 281 236 23 206 234 157 26 76 81 3 145 274 41 218 14 15 47 146 190 126 158 197 74 269 118 140 57 116 45 93 161 283 164 27 30 34 214 50 282 249 > 20 1 -0.57 11 0.06 12 0.57 13 0.01 14 0.3 17 0.26 18 0.26 2 -0.66 21 -0.3 22 0.04 24 0.08 3 0.31 4 -0.34 44 0.15 45 0.15 49 0.15 5 -0.42 6 0.05 8 -0.57 9 0.48 > 8.8 > 7 1 1 acceptor 1 23 hydrophobe 3 3 4 13 cation 3 6 8 22 cation 5 2 9 10 11 12 rings 5 3 4 5 7 13 rings 5 6 8 21 22 24 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D4E4900000001 > 32.0154 > 35.522 > 10498660 4 17346324816766170026 11244481 83 17391335687085275219 11578080 2 17916000499504334272 11725454 13 17107091719405660953 12156800 1 17398611993256323652 12422481 6 17981079378020034065 12596599 1 15768950093925054650 128993 33 17199708136805472002 133893 2 17764865088899059607 13642711 20 16812310831080864512 14251764 3 17395031850004463332 14840074 17 17977101589732740216 14955137 171 16843351100905595687 17492 54 17770487944308555138 18769570 83 18334292029523608005 18785283 64 17756728668831226191 18981168 100 17416415255695257502 19930381 70 17394744211976192173 20691752 17 18053634105236362419 21304253 335 17630356093855544977 21304303 282 17536838158151082093 22121540 332 18053653682541784273 23419403 2 17128698514191935229 35225 105 16808157700562899380 394222 165 17260809303620408433 469060 322 18337123331440506534 81228 2 18193583110689261783 > 453.17 5.61 4.08 2.81 5.86 6.19 1.22 -2.82 -0.98 -1.66 -2.65 -0.75 0.38 0.19 > 936.566 > 262.1 > 2 5 10 $$$$