9889172 -OEChem-09292110113D 43 45 0 0 0 0 0 0 0999 V2000 2.1614 0.7026 -2.4680 I 0 0 0 0 0 0 0 0 0 0 0 0 0.1057 4.1061 -1.7524 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 -2.7033 -1.1361 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5895 0.0280 1.1181 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1523 1.0797 1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 2.3755 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 -0.9155 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3991 -1.7231 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2219 3.0043 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1016 -1.2230 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 -0.1417 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 4.3353 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6993 -1.1210 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 -2.7885 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -1.7162 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1554 -2.1838 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2626 -3.0061 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 4.9488 -0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4441 -1.0633 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0058 -0.0458 -0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 -1.5456 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2009 0.5210 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2105 -0.9787 1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8033 0.0545 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 1.2709 2.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0573 0.6871 2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2105 2.1780 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9088 3.0881 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8062 2.3301 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 3.1643 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4697 0.5167 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 5.0375 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3375 4.1664 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4034 -0.4849 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 -3.4422 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2234 -2.3702 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6412 -3.8260 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 5.9001 -1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 5.1159 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 -2.3506 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6826 1.3271 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6798 -1.3419 2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7339 0.4956 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 18 1 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 31 1 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 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 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 9889172 > 0.8 > 1 181 189 112 209 117 268 7 175 139 220 222 228 239 168 132 214 49 207 63 156 224 243 118 244 141 86 16 133 240 265 6 193 13 128 250 54 88 151 171 262 191 82 55 221 44 204 127 183 24 52 255 21 2 35 120 38 238 155 20 172 12 25 36 65 197 125 68 263 184 210 110 62 100 248 72 215 111 104 185 98 64 114 241 188 84 233 83 229 135 76 249 94 147 143 47 33 256 169 79 61 237 174 219 154 144 200 245 60 160 77 213 95 201 32 187 178 39 223 105 153 74 232 167 87 46 164 247 150 140 235 202 29 231 41 53 246 123 212 92 173 102 218 254 19 161 149 242 136 192 205 259 10 159 146 119 227 217 165 107 267 194 131 106 142 257 56 69 152 163 253 11 116 196 109 99 199 236 179 48 203 126 138 43 121 17 108 80 145 66 30 37 78 137 234 208 14 8 50 260 73 91 182 195 157 129 198 226 162 67 230 71 18 58 26 177 264 22 190 211 96 148 115 122 28 23 81 97 170 269 40 186 45 158 103 59 89 130 180 225 9 206 90 251 258 51 176 42 101 27 15 266 75 57 124 85 34 113 134 31 5 252 166 216 261 93 4 3 70 > 29 1 -0.08 10 -0.09 11 -0.3 13 -0.15 14 -0.15 15 0.57 16 -0.15 17 -0.15 18 0.34 19 0.09 2 -0.34 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 0.05 40 0.15 41 0.15 42 0.15 43 0.15 5 0.26 7 -0.15 > 7 > 6 1 1 hydrophobe 1 3 acceptor 1 4 cation 5 4 7 8 10 11 rings 6 19 20 21 22 23 24 rings 6 7 8 13 14 16 17 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0096E59400000001 > 50.209 > 30.539 > 10165383 225 17266141659520146921 10369192 42 16342856711224920928 10670039 82 18341624724356793060 10871710 139 18265916776693467068 11045515 52 18262508303727078317 11370993 70 17615964409676412064 11578080 2 18046876489644897124 11833330 49 18411410726833464337 12160290 23 18197521552908263881 12236239 1 18335977675349299282 12553582 1 18199763590467623707 12788726 201 18335145288462762003 13140716 1 17915457422744334771 133893 2 17693384742908218707 13583140 156 17487872585383679482 13965767 371 18050017597018126952 14114207 22 17471828764824481524 15961568 22 18126000705751205456 17349148 13 18260830436024960890 17876694 64 18259700103653086660 17974551 9 15944031600624832344 1813 80 18200038494128313427 19026451 147 17909274915904874286 192875 21 18261113031982354270 1979834 28 17545634174371047633 20600515 1 17987234628147200359 20715895 44 18118392948422064733 21304303 282 17473777837919740629 23366157 5 17617077540682095187 23419403 2 17842245311321447273 23557571 272 17703804625251693314 23559900 14 17632309964446643582 238 59 17110994947235528909 238918 7 16603211860024023188 350125 39 17914069606909757859 469060 322 18340783623246324947 4938544 92 17906137726549355386 6608658 132 18264220256580743132 7164475 11 18411133602427054782 7399639 24 17762629387013586345 81228 2 18129680663409970203 9862522 239 17974568000834290200 > 487.72 7.44 5.34 1.84 4.23 8.9 -0.51 -4.39 1.54 -4.34 -2.02 0.99 0.44 -2.05 > 1030.365 > 278.8 > 2 5 10 $$$$