70605194 -OEChem-05032422173D 53 55 0 1 0 0 0 0 0999 V2000 -2.2037 -2.1126 0.6866 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9448 0.1334 0.7339 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1067 -1.4614 -1.1979 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7313 2.7528 2.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8540 -1.3010 2.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4818 4.7005 0.5902 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -1.2201 -3.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4723 -0.9630 -2.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4029 -1.6209 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3249 -0.6937 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9592 -1.0935 -0.0046 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7278 -1.2886 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6581 -0.3585 -1.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -1.9282 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 1.0563 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0334 -1.7850 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 -1.5962 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 -1.5512 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 -1.8831 2.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -1.6943 2.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1017 1.4449 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8306 1.6092 -0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3206 -1.3506 1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 2.9392 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 2.3864 1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8322 2.5508 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 -1.2744 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1052 -1.2112 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0674 3.9235 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2662 -1.1331 -2.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 4.0238 -1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8166 -1.7506 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3851 -2.6182 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8999 -0.5303 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3839 0.2845 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5644 -0.9669 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6765 -2.2528 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1465 -1.4772 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2836 -0.1722 -2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7574 0.6037 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6545 -0.8036 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 -1.8323 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9785 -1.9932 3.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -1.6607 3.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 1.0186 2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 1.3281 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7628 2.9757 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1741 -1.0630 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0817 4.7177 -2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 3.0408 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6977 4.3913 -1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 2.2599 3.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 -1.1296 -4.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 17 1 0 0 0 0 3 27 1 0 0 0 0 4 25 1 0 0 0 0 4 52 1 0 0 0 0 5 23 2 0 0 0 0 6 29 2 0 0 0 0 7 30 1 0 0 0 0 7 53 1 0 0 0 0 8 30 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 17 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 23 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 25 1 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 48 1 0 0 0 0 29 31 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 70605194 > 1 > 1 202 111 223 164 250 157 258 200 242 31 83 105 267 11 222 26 180 176 229 236 30 72 78 276 232 175 174 102 237 126 95 263 274 177 218 103 271 43 172 240 241 62 266 55 122 94 27 75 270 230 99 10 2 33 131 142 152 104 60 37 269 146 268 48 21 193 140 91 50 121 144 68 238 233 6 36 187 260 216 42 253 51 118 167 32 100 156 3 245 257 134 205 158 189 228 150 181 65 81 159 133 225 39 107 141 184 208 106 149 129 59 89 239 231 254 282 143 114 116 214 61 7 283 123 256 5 261 179 161 207 86 206 127 279 227 66 249 18 246 80 182 34 148 173 255 212 101 82 49 234 93 278 165 4 209 63 58 244 259 160 52 190 22 153 124 217 46 166 201 113 96 183 8 151 248 284 132 108 247 211 47 194 147 185 17 45 251 13 275 38 226 112 23 136 97 186 262 203 243 224 199 210 170 53 220 130 265 70 135 120 77 16 264 64 281 24 273 252 145 56 71 87 84 178 15 162 235 20 69 110 215 139 168 12 196 191 98 90 35 109 44 155 29 188 19 14 40 272 169 92 85 280 74 128 198 163 117 119 137 76 41 219 192 204 213 197 88 195 277 171 125 115 79 138 28 73 221 57 54 154 25 67 9 > 36 1 -0.36 11 0.56 14 0.08 15 0.08 16 -0.15 17 0.08 18 0.09 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.47 24 0.09 25 0.08 26 -0.15 27 0.09 28 -0.14 29 0.42 3 -0.16 30 0.71 31 0.06 4 -0.53 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 52 0.45 53 0.5 6 -0.57 7 -0.65 8 -0.57 > 9 > 13 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 30 anion 6 14 16 17 18 19 20 rings 6 15 21 22 24 25 26 rings 6 3 17 18 23 27 28 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 0435598A00000001 > 94.006 > 66.111 > 11524674 6 17480854655908841976 11578080 2 17605555668256180175 11640471 11 17461454520391329162 12156800 1 15361585313621486756 12166972 35 17313932009857806530 12617007 42 18271799155364693387 12788726 201 18187934919357370402 128993 33 16966918254982922696 133893 2 18263937699076926313 13782708 43 17489030327613883886 14931854 50 18115608027112755972 15439362 3 18043518624579415333 15475509 8 18130232550038930347 15664445 248 18412540994696140615 17492 54 18041005037554646207 1813 80 18272082791021177003 18365409 1 17558561206189028577 20642791 239 17968672612717069603 20775438 99 17910939559646930815 3298306 158 17904765835978692713 3411729 13 18121764282995629177 3633792 109 17240763926556575446 469060 322 18337112241892841361 > 591.01 10.83 4.7 2.54 18.79 7.53 0.63 -7.7 9.01 -2.83 -0.64 -2.93 -0.68 0 > 1269.955 > 324.9 > 2 5 10 $$$$