59883346 -OEChem-04252411153D 60 61 0 1 0 0 0 0 0999 V2000 -4.9266 0.7774 -0.3697 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2046 0.2098 1.5923 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5102 -1.9751 -1.2162 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 -2.6921 0.8277 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6209 1.9539 1.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4115 -0.2051 -0.7305 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7273 0.3194 -0.5799 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3338 -0.8580 1.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8765 2.5104 -1.1806 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2621 -0.7246 0.2620 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9093 3.5184 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8621 -2.1223 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 1.5910 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 2.9350 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3664 -2.3187 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0098 3.2082 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7793 -0.5758 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 2.3471 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4706 2.9826 -1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 -2.0078 -1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 -2.8105 0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9417 1.8551 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 -2.6807 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9136 1.8073 1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7203 2.4428 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7263 -2.1888 -1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6884 -2.9915 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2770 1.2752 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 -2.8714 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2068 2.3035 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7470 -0.7466 1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 -4.2683 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3208 1.8985 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8821 -0.5632 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3433 3.9727 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7509 4.3606 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 -2.8874 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2787 -2.3113 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6444 0.1387 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 3.8375 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 3.8396 -2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 2.4756 -2.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 2.3111 1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 3.4356 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 -1.6287 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 -3.0542 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0737 1.3559 2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5127 2.4880 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 -1.9449 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 -3.3767 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7338 -1.1858 2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1749 1.8428 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3886 3.1490 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7949 2.6825 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1680 -1.7543 1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -0.2684 2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2565 -0.1600 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8918 -4.4532 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -5.0428 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3494 -4.3710 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 13 2 0 0 0 0 6 17 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 39 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 8 51 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 24 1 0 0 0 0 18 43 1 0 0 0 0 19 25 2 0 0 0 0 19 44 1 0 0 0 0 20 26 1 0 0 0 0 20 45 1 0 0 0 0 21 27 2 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 22 28 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 23 29 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 59883346 > 1 > 1 30 21 57 242 88 132 262 75 190 233 204 236 287 202 107 136 277 286 54 293 246 141 105 160 52 267 49 100 301 58 94 182 159 85 284 217 155 289 187 124 270 158 157 215 216 140 13 298 91 188 189 226 11 264 97 9 70 294 64 290 214 288 101 299 65 123 174 257 297 283 263 271 176 120 3 180 168 103 61 14 127 260 296 67 205 96 243 121 175 73 72 15 237 244 99 255 183 251 278 148 254 109 86 133 23 83 38 161 37 185 213 116 12 223 240 282 172 59 210 39 56 206 110 60 164 218 134 151 163 268 126 179 239 177 269 207 152 10 68 173 279 300 84 28 98 106 280 276 142 119 194 199 198 125 55 227 138 258 19 197 166 82 18 102 135 201 219 181 144 53 74 113 50 5 221 245 90 259 281 29 156 275 89 16 285 238 20 71 41 195 114 47 77 274 154 122 32 252 104 139 292 192 145 249 76 229 196 266 26 149 241 48 43 45 51 92 24 171 2 108 225 131 273 211 112 81 184 137 228 27 186 212 34 111 69 230 128 232 44 63 36 250 153 62 80 93 33 222 7 42 143 231 31 78 17 248 220 46 209 22 200 235 8 146 253 115 295 208 170 40 265 150 66 247 79 162 169 117 87 147 167 4 234 95 6 224 261 272 291 178 203 35 256 118 25 193 165 191 129 130 > 39 1 -0.34 10 0.36 11 0.14 12 0.14 13 0.57 14 -0.14 15 -0.14 17 0.57 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.14 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.82 29 0.82 3 -0.34 31 0.3 39 0.37 4 -0.34 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.37 6 -0.57 7 -0.73 8 -0.73 9 0.06 > 11 > 7 1 16 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 14 18 19 22 24 25 rings 6 15 20 21 23 26 27 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 0391BF5200000001 > 68.4715 > 35.521 > 10675989 125 17474104784095249349 10864689 126 18053102818145629612 1100329 8 18410578396098974349 11513181 2 17985285189825734718 11578080 2 17417509411957732370 12156800 1 17688536772465353841 12422481 6 18342464741806538850 12633257 1 18407761430128502892 12788726 201 17764601201792560669 12978246 48 18337677407997035409 13122387 1 17257658820306690805 13140716 1 18412541046161778240 13402501 40 18265060132596962001 1361 2 18195248802793000833 14117953 113 18266183829344084477 14395042 24 18411981399845498387 14866123 147 18264757784612501418 14950920 106 17822581632469887763 15297060 5 17775010033628126459 16112460 7 18341894112879275800 16728300 4 17244409808049900250 19930381 70 17545045905706007529 20764821 26 18337117859773490917 21133410 90 17274539940197708193 21344244 78 17764001946733976106 21796203 349 17973762200814466840 22113638 7 18409735027762465141 3052486 1 18337404794144258374 338550 245 18336272339500325093 394071 54 17694804926038961249 4403749 210 17612852818335350490 463206 1 18411139142992934401 469060 322 18040984125437808870 6287921 2 17626405423796111655 > 607.75 10.59 5.86 1.58 7.57 1.56 -0.05 -0.04 -4.73 -3.97 1.69 0.41 -0.37 -2.23 > 1272.089 > 346.1 > 2 5 10 $$$$