70611086 -OEChem-04262400483D 39 39 0 1 0 0 0 0 0999 V2000 2.4631 -0.0846 -0.2403 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 1.7351 0.7848 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -1.6011 0.4242 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7602 -1.8185 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2843 -0.9211 -1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 -1.8526 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1891 0.5897 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 1.1091 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1158 -2.5170 1.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 -1.5396 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4088 0.8199 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6718 2.6141 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1489 0.9635 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1036 0.4274 0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 2.0757 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1764 -0.5662 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8897 -2.8634 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3996 -1.6912 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 -1.1883 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -1.1570 -2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 -1.2586 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6008 -2.9033 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 1.1005 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 0.8758 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 0.6243 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6018 -2.4255 2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0967 -2.2516 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1384 -3.5678 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5674 -2.0974 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7584 -1.7858 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8807 1.2387 -0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9009 1.2562 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6081 -0.2557 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 3.1681 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6008 2.8356 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1412 2.9935 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6366 0.8358 -2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -0.1947 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 3.1041 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > 70611086 > 0.8 > 1 218 249 78 194 208 143 111 246 47 157 68 124 49 173 25 69 254 62 46 11 150 14 79 204 34 36 220 107 71 118 99 27 193 63 160 212 17 13 156 211 201 215 240 9 222 195 127 24 39 153 178 142 54 88 151 213 43 129 191 65 241 66 238 57 228 101 175 136 235 229 202 120 41 162 155 56 26 200 138 42 5 98 125 12 93 20 257 22 188 38 197 75 122 167 21 18 103 147 104 163 209 29 33 169 102 206 108 205 119 28 219 70 110 210 90 237 224 247 37 7 123 161 89 166 113 242 223 32 100 225 112 174 19 231 190 77 139 10 137 214 130 30 105 227 236 40 117 159 15 55 187 154 44 96 84 207 148 2 52 3 243 141 94 64 256 85 140 80 252 121 126 35 217 253 61 203 198 158 230 176 216 144 95 58 251 226 233 168 109 72 50 73 199 81 186 131 91 258 259 16 221 51 181 189 6 183 164 134 116 59 165 4 185 76 82 97 67 48 149 23 255 128 92 133 172 177 87 184 180 8 239 86 244 132 31 250 234 196 45 135 170 53 245 146 152 171 179 74 192 232 145 83 115 248 106 60 114 182 > 9 1 0.05 10 0.26 13 -0.3 14 0.04 15 0.08 2 -0.57 37 0.15 38 0.15 39 0.15 > 7 > 6 1 9 hydrophobe 3 1 2 14 cation 3 3 4 6 hydrophobe 3 5 7 8 hydrophobe 3 8 11 12 hydrophobe 5 1 2 13 14 15 rings > 15 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0435708E00000001 > 14.0434 > 31.072 > 11221954 11 18340495555141009540 11615756 256 18337679718810539244 11715629 250 18273210868186126101 12202030 40 8790617952787381662 13618510 140 18409452483296771341 13764800 53 18190190155208053179 14026960 21 18339372881208124395 14123250 116 18272933834411464233 14251745 187 18058720446036913025 14787075 74 17973721673829959375 15775835 57 18342739623934557613 17357990 137 17981598265524228307 18186145 218 18410291380677645183 18219364 16 17967801713777363181 192875 21 18194657466688401484 20304884 271 18413392016474181415 20510252 161 17899695949023812715 20539926 19 18410862061582917476 20621476 13 18194111924333272933 20671657 1 18338802191170183118 21041028 32 16749308368016669451 21524375 3 18409167688458001359 21947302 44 18411985758329760342 22749437 52 18411130321066746525 23557571 272 17631446933216830311 474 4 18334575737429475997 49207404 50 18189356644232744027 526903 126 18270677683690478073 57003041 12 18334299790308186715 5939293 188 17691967064071243109 6333272 397 18334862705832856051 7832392 63 18126846001773201887 81228 2 17461174406561250315 > 298.73 6.59 3.06 1.2 2.37 0.06 0.1 -4.51 0.6 -0.12 0.68 -0.14 0.34 -0.33 > 574.8 > 184.8 > 2 5 10 $$$$