60010178 -OEChem-05042420493D 44 46 0 1 0 0 0 0 0999 V2000 -2.0421 0.4226 2.4349 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0458 -2.8071 -0.9400 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 1.8985 -1.9391 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 -0.5429 -2.5756 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1626 0.6393 -1.6889 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 0.8720 2.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 2.8525 0.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 0.4296 -0.2176 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 1.0678 -0.0989 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1473 1.6262 -0.1071 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.8202 0.1466 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 -4.1729 -0.0853 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2158 0.1440 0.8520 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3774 1.3173 0.2993 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3811 1.3104 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 -0.1344 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9492 -0.7823 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3121 -0.8503 2.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2748 -1.5034 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1081 0.0466 -1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0256 0.8722 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4170 -0.5801 1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3633 0.6286 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 -0.7683 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -1.1060 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 -2.9427 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 3.8829 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7443 -0.8408 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4464 2.2546 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0754 -0.7129 2.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 -1.8399 2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2504 1.0350 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4466 -1.9147 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2618 -2.3703 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3299 -0.2243 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3694 -1.1144 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4739 0.2977 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8648 -0.4460 -3.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7743 -0.4658 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 -4.2969 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4058 -5.0160 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 3.7480 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6797 3.8905 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0592 4.8427 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 15 2 0 0 0 0 4 20 1 0 0 0 0 4 38 1 0 0 0 0 5 20 2 0 0 0 0 6 21 2 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 9 32 1 0 0 0 0 10 23 2 0 0 0 0 11 24 1 0 0 0 0 11 26 2 0 0 0 0 12 26 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 21 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 39 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 60010178 > 0.8 > 1 136 243 215 133 231 267 105 200 3 87 12 100 65 53 72 244 226 59 186 57 271 198 69 255 278 221 25 39 265 168 276 150 239 250 117 184 92 4 147 159 146 272 164 129 228 16 132 199 163 189 78 194 160 47 63 134 218 249 178 156 52 275 30 263 273 141 281 157 179 76 41 55 152 209 241 64 49 106 251 219 77 230 235 180 62 66 268 222 82 274 102 96 8 93 54 237 24 29 120 256 45 125 213 89 242 238 232 104 2 36 207 260 84 40 10 245 171 90 124 197 202 227 183 204 161 233 116 257 208 75 97 220 23 122 86 190 253 58 115 71 67 113 266 83 153 201 264 234 144 270 191 70 151 188 137 5 88 154 148 225 81 51 254 203 14 140 246 123 127 130 94 108 158 114 247 79 262 162 46 99 34 95 7 119 149 98 185 135 167 211 258 38 216 60 175 169 223 11 61 44 173 26 224 138 174 103 214 193 37 236 181 182 176 229 279 6 205 217 252 192 112 126 85 166 22 170 107 196 139 269 248 17 50 155 142 259 280 43 240 165 48 80 128 172 91 187 20 109 19 32 18 261 277 27 33 195 110 143 9 131 111 121 101 177 212 28 31 56 74 15 73 21 206 118 210 42 145 35 13 68 > 31 1 -0.45 10 -0.51 11 -0.57 12 -0.88 13 0.44 14 0.28 15 0.58 16 0.12 17 -0.28 18 0.37 19 0.14 2 -0.08 20 0.71 21 0.63 23 0.54 24 0.14 25 -0.11 26 0.46 27 0.28 3 -0.57 32 0.37 38 0.5 39 0.15 4 -0.65 40 0.4 41 0.4 5 -0.57 6 -0.57 7 -0.22 8 -0.39 9 -0.65 > 7.6 > 13 1 10 acceptor 1 12 donor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 3 11 12 26 cation 3 4 5 20 anion 4 8 13 14 15 rings 5 2 11 24 25 26 rings 6 1 8 13 16 17 18 rings > 27 > 0 > 2 > 1 > 0 > 0 > 1 > 14 > 0393AEC200000001 > 58.815 > 66.286 > 10319926 262 13614524039043542550 10670039 82 15140961721086074766 10928967 22 17915461601784690630 11049842 53 15358523152031023680 12107183 9 17912102554974708553 12633257 1 16487257677291164443 13402501 40 18261403238512222131 13533116 47 18202007650538660859 13617811 41 15719112479313448043 13911987 19 18121505923517951580 13955234 65 18271240621101954104 15537594 2 18059859488701806998 19319366 153 18058727048087188860 20645477 70 18335421283541212216 20693207 138 18040999505636567948 21033650 10 16371291021688870573 22849339 104 16226629471271872723 235170 7 18040711476423758046 23557571 272 17385445440123633717 23559900 14 17894633643186830932 23598288 3 17630904698159989384 239999 70 17967531315774769520 345986 75 17631450064343065234 34797466 226 17386015021480121533 46194498 28 17677343821377729142 621550 34 18335700602392261660 7399639 24 18262511610984310804 9709674 26 18262231127901971564 > 509.09 13.55 3.49 1.9 4.51 0.47 -0.09 4.87 -1.45 -8.3 -0.36 2.9 -0.24 1.5 > 1053.445 > 294.1 > 2 5 10 $$$$