70577505 -OEChem-05052422523D 57 58 0 1 0 0 0 0 0999 V2000 -1.9779 -0.8314 0.4438 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 -2.1830 -1.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9610 1.4480 -1.2846 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1050 2.7697 1.2054 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2407 0.5573 1.5981 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0939 1.1699 0.2939 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5151 0.4751 0.2881 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3965 -0.3540 -1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7045 0.1552 -2.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 -2.9311 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -1.5416 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 -1.5060 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 -2.8788 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 0.3695 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 1.3622 -2.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 1.3751 1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5067 0.3212 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1516 -0.1559 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 -1.9831 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6862 -1.3082 1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 1.8956 -3.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6598 -0.6376 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7770 1.2791 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 1.4970 1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3127 0.5319 1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0513 -0.7351 0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1685 1.1817 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8056 0.1747 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5977 0.4825 2.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 0.9012 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0884 -0.6324 -2.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 0.3923 -3.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4217 -3.4715 -1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 -3.4817 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9862 -1.6490 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3804 -0.9943 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0482 -2.3919 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4284 -3.9002 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 1.0706 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3777 2.1741 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.9729 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 2.3736 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2693 -2.8939 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1800 -1.7154 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 2.2306 -4.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 1.1258 -3.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5085 2.7463 -3.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 -1.3504 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2921 2.0687 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5478 -1.5170 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7559 1.8902 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8890 0.0995 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 1.6587 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2189 -0.3874 2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6668 0.4467 3.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1269 1.3947 2.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 2.8373 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 17 1 0 0 0 0 3 53 1 0 0 0 0 4 24 1 0 0 0 0 4 57 1 0 0 0 0 5 24 2 0 0 0 0 6 25 2 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 8 17 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 19 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 21 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 24 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 25 29 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 70577505 > 1 > 1 223 260 218 100 269 106 222 232 77 118 156 9 167 276 303 253 158 111 293 228 173 308 93 61 311 83 264 198 40 12 305 72 98 62 266 237 288 261 19 278 150 230 295 18 220 202 125 178 191 47 245 67 30 33 56 86 187 130 280 129 24 160 271 255 51 226 114 193 141 21 75 309 277 16 259 25 65 155 250 46 190 207 256 312 89 133 57 41 166 122 8 109 169 217 254 157 296 284 105 197 124 270 88 85 215 289 55 161 70 188 148 304 224 294 42 112 28 183 59 212 199 31 113 300 263 174 258 176 2 74 180 36 248 20 97 101 301 73 171 291 131 38 252 283 189 214 221 200 68 43 146 126 154 235 302 275 238 273 170 53 54 10 139 87 206 121 204 182 32 137 44 159 211 213 274 22 219 144 299 225 203 66 201 184 298 4 247 234 80 11 286 90 265 135 6 116 91 279 5 194 162 163 52 110 229 243 227 281 153 151 120 208 268 13 134 3 231 196 79 165 107 81 14 249 195 50 34 185 257 209 39 23 267 138 306 37 60 143 96 186 179 164 76 246 99 297 29 241 127 290 103 128 287 307 71 210 48 168 172 233 149 175 177 152 17 142 94 108 45 285 310 216 147 205 145 251 102 244 63 115 7 236 292 27 119 104 242 262 49 123 64 282 78 240 181 239 15 35 26 272 84 136 117 58 92 192 132 69 95 140 82 > 35 1 -0.56 11 0.28 12 0.08 13 0.28 14 -0.14 16 0.06 17 0.08 18 0.09 19 -0.15 2 -0.36 20 -0.15 22 -0.15 23 -0.15 24 0.66 25 0.42 26 -0.15 27 -0.15 28 -0.15 29 0.06 3 -0.53 4 -0.65 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.45 57 0.5 6 -0.57 7 0.42 8 -0.14 9 0.14 > 12 > 10 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 24 anion 6 14 22 23 26 27 28 rings 6 8 12 17 18 19 20 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 0434ED6100000001 > 76.9332 > 50.807 > 10498660 4 18131638893270742830 10906281 52 17346331435089214521 11646440 116 17989216966328955739 12035758 1 18272379719527771635 12107698 1 16877941642088459669 12166972 35 18262247637719230503 12422481 6 17968933085240432012 12467345 10 17821731637166937211 12633257 1 18340482369834302892 12788726 201 17775289322192001817 12838862 33 18129361791788737280 13402501 40 17917708023987136312 13782708 43 14490192721834512577 14341114 328 17775562026813669202 14840074 17 17967540099162114788 15183329 4 17530971259211656573 17980427 23 18269267031604304342 1979834 28 18334301928901265383 20511986 3 18261661640818194464 20642791 105 18263645241795570767 20715895 44 18044374929573353965 22149856 69 18127999480836528387 23559900 14 17413600441091983526 2838139 119 16845286133942707394 345986 75 15430856770795888632 3680242 22 18342183232565093795 394071 54 17132119069412453217 4340502 62 18343580737576597756 > 561.59 13.84 2.58 2.25 9.08 0.88 -0.65 -2.43 6.21 -0.1 -0.97 -1.97 -1.3 -0.22 > 1170.508 > 318.3 > 2 5 10 $$$$