53379204 -OEChem-05102422003D 54 54 0 1 0 0 0 0 0999 V2000 3.1079 -0.8043 -1.7017 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 -3.1828 -0.8513 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8055 0.5032 -0.8584 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1556 2.9550 2.5971 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 1.1750 2.6743 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 -0.8870 -1.5172 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0429 -2.0783 1.4825 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3802 -1.9372 -0.4544 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6050 -0.7555 2.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5931 0.4304 1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 0.5116 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1094 -2.1210 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6142 -1.9176 1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4479 0.2630 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4768 1.0400 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -3.1640 2.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3748 1.4145 -1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9293 -2.5250 -1.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6234 0.2554 -1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 1.2812 -2.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 2.0265 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2096 2.4694 -3.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 2.8406 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8823 2.2069 2.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2581 -1.1780 -2.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6963 -2.4048 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 -1.6672 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6368 -0.9198 2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 -0.4654 2.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9527 1.3150 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5628 0.6600 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0144 1.0930 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3615 0.5396 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 -1.6163 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1584 -0.6541 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4929 0.1262 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -4.1205 2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1296 -3.3186 2.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 -2.8984 3.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6225 2.3478 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3364 1.5171 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0771 -1.6694 -2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9129 -2.9207 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4232 -3.3163 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0219 0.3698 -2.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3235 1.1615 -2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 -3.8328 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 2.2829 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 2.5988 -3.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8780 2.3198 -4.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5060 3.3925 -2.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 2.9327 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 3.8457 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 2.5644 3.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 47 1 0 0 0 0 3 19 2 0 0 0 0 4 24 1 0 0 0 0 4 54 1 0 0 0 0 5 24 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > 53379204 > 1.2 > 1 63 109 180 30 80 256 195 51 239 278 186 114 184 31 208 203 259 254 26 269 33 14 199 236 262 220 181 247 202 243 232 100 188 8 127 98 185 113 238 156 272 91 38 117 248 242 215 224 201 43 35 69 163 72 34 221 266 276 263 53 83 285 128 287 105 261 281 153 116 230 59 21 279 164 60 289 139 159 32 283 268 92 73 39 250 193 142 13 178 76 282 288 270 255 141 197 205 12 133 246 258 143 264 94 179 79 77 65 211 231 99 110 260 17 95 86 46 257 235 244 265 29 275 167 101 50 56 155 273 10 166 36 88 102 18 223 286 218 177 118 71 112 58 107 148 42 119 229 169 152 93 129 37 209 7 176 52 216 55 120 136 140 233 103 284 67 228 191 138 245 89 97 206 207 82 214 226 78 115 146 137 16 171 144 145 108 149 189 157 252 85 200 175 24 194 123 19 187 165 54 251 90 280 196 40 2 64 151 160 274 23 121 212 173 237 172 68 57 225 131 122 130 70 170 267 104 161 124 234 192 132 5 20 61 182 44 15 81 106 240 168 222 271 241 253 213 48 74 227 84 174 22 47 190 41 75 87 96 158 217 147 154 126 150 204 6 134 45 62 198 219 135 277 27 28 111 210 3 162 125 25 11 183 49 249 4 66 9 > 21 1 -0.43 11 0.14 12 -0.28 13 -0.29 15 -0.12 18 0.14 19 0.71 2 -0.68 21 -0.29 23 0.2 24 0.66 3 -0.57 34 0.15 4 -0.65 47 0.4 48 0.15 5 -0.57 54 0.5 6 0.28 7 0.14 8 0.42 > 10.6 > 10 1 16 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 24 anion 5 1 6 11 15 19 rings > 24 > 0 > 3 > 2 > 0 > 0 > 1 > 1 > 032E808400000001 > 25.5751 > 50.804 > 12156800 1 14538811085615287649 12403259 226 17981346777898687826 12539773 59 15552511221370199515 13773456 73 17096631121115371101 14251764 3 18262502793605972917 14957384 54 16805320011401637365 17921350 177 18115573980475268832 18219364 16 18127991881894285755 19026451 147 17558233624173366533 21285901 2 17190350511137531967 21427221 339 15647316512506541049 238 59 17916291896124081893 3187 122 17610067033268778843 35225 105 17387388311840661237 3524813 1 18267041602821159643 6438718 38 16767076595852832640 7471813 234 17698147466080608614 > 464.56 7.01 4.07 3.19 1.44 1.32 1.27 -4.87 -4.36 2.79 0.3 1.08 -1.37 4.33 > 918.768 > 277.9 > 2 5 10 $$$$