21601937 -OEChem-05102412293D 59 59 0 1 0 0 0 0 0999 V2000 0.2089 -2.6507 1.5873 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.1839 2.8699 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 -1.1526 -1.2792 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 -0.2889 -3.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 -1.3837 2.2523 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6588 -1.6167 1.1263 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5593 -0.6529 2.0208 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1097 -1.8733 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4953 0.8311 2.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7650 -2.8152 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8107 1.7781 1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 -2.5608 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2694 1.4825 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5885 -1.2751 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7965 1.4372 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6428 -0.7706 -1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3018 1.1872 -1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 2.0258 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6621 0.7407 -1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9217 2.6919 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7824 0.1293 -2.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3892 3.9512 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8683 -0.1516 -2.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 4.5995 1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9580 -2.4783 -1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0795 -1.3196 3.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 -1.1722 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 -0.8692 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2276 -2.3079 2.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6133 -0.9045 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 1.1402 3.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3366 -3.8149 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -0.7526 2.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7519 2.8217 1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1763 -3.3768 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8086 0.5766 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8876 2.2887 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2308 -0.5070 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6194 -1.4747 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2128 2.3921 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1957 0.6682 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4206 -1.1670 -2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 1.2306 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 1.9684 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4847 2.7371 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8881 1.8076 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 0.9658 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 0.0288 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 1.9811 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1214 2.9465 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8993 0.4501 -3.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1991 3.7007 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7914 4.6719 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6062 5.5025 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8563 3.9170 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4338 4.8833 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3779 -3.1799 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 -2.5939 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 -2.6966 -2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 33 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 2 0 0 0 0 16 42 1 0 0 0 0 17 23 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 M END > 21601937 > 1.4 > 1 158 164 259 208 49 63 57 145 70 131 140 207 243 240 8 219 286 159 282 200 45 195 32 194 28 83 156 136 24 215 274 43 50 153 39 82 203 54 2 33 220 181 86 252 116 276 16 177 129 149 201 212 7 17 124 262 127 64 225 270 226 141 228 189 183 258 211 272 138 239 199 206 285 227 110 66 233 146 218 69 80 139 9 105 287 137 271 71 234 107 68 97 15 232 99 221 95 260 132 115 74 67 246 264 204 123 169 98 155 143 278 280 84 196 241 237 18 168 236 62 27 263 173 19 51 34 120 133 104 187 172 11 12 182 167 117 55 130 251 89 268 175 52 91 165 119 190 223 73 178 46 210 273 31 114 222 118 209 238 36 26 281 108 122 92 81 6 121 193 144 176 151 147 261 230 202 224 126 231 171 75 198 35 157 77 61 161 253 60 30 56 88 94 135 205 242 216 76 96 245 85 150 87 65 112 142 20 244 229 191 111 79 197 265 166 21 101 249 214 213 113 58 25 134 59 22 284 14 109 37 266 106 90 42 180 248 235 186 40 13 277 102 162 48 283 148 192 179 163 100 247 185 152 47 255 188 29 217 267 160 256 154 53 78 72 184 174 44 103 5 279 38 93 170 269 254 250 41 275 10 3 125 257 4 23 128 > 29 1 -0.3 10 -0.29 11 -0.29 12 -0.29 13 0.14 14 0.28 16 -0.29 17 0.06 19 0.14 2 -0.68 21 -0.29 23 0.66 25 0.28 26 0.1 27 0.1 3 -0.43 31 0.15 32 0.15 33 0.4 34 0.15 35 0.15 4 -0.57 42 0.15 5 -0.05 51 0.15 6 -0.05 7 0.51 8 0.23 9 -0.29 > 15.6 > 7 1 1 acceptor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 4 acceptor 4 11 13 15 17 hydrophobe 5 18 19 20 21 22 hydrophobe > 25 > 3 > 0 > 3 > 0 > 0 > 1 > 1 > 01499E9100000001 > 18.2305 > 35.523 > 10670039 82 17313939852489103486 11828532 37 17900255605217645083 12788726 201 18339068329536266753 14040221 310 18053137006866223756 14251757 17 18341338837815751262 14932702 115 17969197063243416405 15419009 47 17694786216607408294 20567600 9 16588013611457232766 21141583 151 18120086432214534729 21421861 104 13470399041252255010 4918855 1 18126024684399891587 > 491.01 9.55 4.64 3.12 1.13 4.62 -0.13 -3.27 -7.84 -3.37 1.84 2.29 -1.06 0.78 > 941.261 > 299.9 > 2 5 10 $$$$