404025 -OEChem-03292403043D 51 51 0 1 0 0 0 0 0999 V2000 -1.0019 -1.5798 -2.0857 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 3.6347 -2.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 1.5561 -1.9589 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9501 -1.5519 0.9263 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9262 -0.4437 1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6294 -1.7533 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8628 -1.2063 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 -1.5146 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 -1.8268 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2603 -1.1805 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5166 0.9235 1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 -0.3399 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -2.0846 0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 -2.7559 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1560 0.5388 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1602 3.0302 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 1.6733 1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 -2.2445 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9426 -2.5769 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 3.1215 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 2.1733 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8104 2.0163 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 2.3910 -1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2860 -2.4922 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2769 -0.7510 2.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9311 -0.3484 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9176 -1.0054 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6055 -2.0436 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 -2.0547 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 -0.9624 -2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 -0.0973 0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7505 -0.1132 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1294 1.3467 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3641 -2.2463 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9907 -2.6069 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5258 -3.7949 -0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0429 0.3351 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4145 0.2984 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 3.3468 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 3.7514 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8842 1.2882 2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 -2.1018 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0332 -2.7459 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 2.9058 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4387 4.1558 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 2.2914 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 1.1297 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 2.2591 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 2.2977 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6561 2.6260 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 3.7725 -2.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 23 1 0 0 0 0 2 51 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 3 0 0 0 7 10 2 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 2 3 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 22 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 3 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > 404025 > 1 > 1 13 92 260 58 100 168 206 236 10 219 229 94 210 106 55 89 178 16 196 31 77 151 83 261 180 48 222 170 173 114 15 133 253 181 251 165 192 264 59 26 203 47 266 108 60 14 116 161 150 105 156 263 131 218 79 215 233 30 24 139 226 187 119 3 33 240 54 62 11 186 107 128 182 249 102 177 172 98 49 112 224 198 84 148 53 213 147 51 176 157 82 201 66 208 237 230 268 269 243 167 256 43 25 262 123 32 221 160 110 241 34 29 149 101 124 158 223 63 88 257 67 5 199 122 247 137 191 37 169 209 69 127 8 246 46 212 140 220 234 135 56 190 78 81 38 155 134 17 74 200 193 162 4 72 188 50 244 197 111 142 12 179 35 217 136 164 95 19 23 132 216 231 104 40 27 2 202 113 254 52 125 75 153 154 103 64 121 91 20 184 152 7 129 225 214 86 21 99 259 166 174 90 57 228 39 96 211 45 44 163 232 258 145 235 109 71 204 76 144 205 265 141 242 207 118 85 126 68 9 36 146 195 245 130 87 93 42 97 185 183 252 18 61 143 41 238 73 65 189 239 6 227 270 28 138 120 22 159 175 80 117 194 267 248 70 250 115 255 171 > 26 1 -0.57 10 -0.14 11 -0.29 13 -0.15 14 0.14 16 0.14 17 -0.29 18 -0.15 19 -0.29 2 -0.65 21 0.06 23 0.66 27 0.15 3 -0.57 30 0.15 33 0.15 34 0.15 4 0.28 41 0.15 42 0.15 43 0.15 5 0.14 51 0.5 6 -0.12 7 -0.29 8 0.54 > 11.2 > 8 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 16 17 20 21 hydrophobe 5 4 6 7 8 10 rings 5 9 12 14 15 19 hydrophobe > 23 > 1 > 0 > 0 > 3 > 0 > 1 > 3 > 00062A3900000001 > 19.3788 > 40.655 > 10670039 82 18337125510054451918 10871710 139 18272656744137375146 11045515 52 18409158901403540535 14142880 1 18197216941048159395 17980427 23 18058744511693149139 18785283 64 17754472466275337411 19930381 70 17693658533819632938 21623110 236 18412546496322140456 21795232 40 17689134030992880756 23352939 185 18341033173852300431 25265897 201 17057277580747373078 469060 322 18260271858474308336 > 455.72 7.84 4.59 1.93 10.89 2.68 -0.51 -2.39 1.34 1.12 -0.45 -1.89 1.09 -0.51 > 904.359 > 269.9 > 2 5 10 $$$$