14492795 -OEChem-12061804023D 61 63 0 1 0 0 0 0 0999 V2000 1.1602 0.3821 -0.5426 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 3.2345 1.4891 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4243 1.7384 1.3487 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0222 -2.3488 -1.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9052 1.8451 -1.1352 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 1.2472 0.4044 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2162 2.6017 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 1.4048 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 0.2024 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2706 1.1260 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6529 2.3902 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 -0.9608 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 0.9478 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 0.8745 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2852 1.0932 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2559 2.0070 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2671 -1.9478 -1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4331 -1.2132 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2015 -0.3000 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6061 1.6955 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 2.1524 -1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3584 0.5997 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 -2.9986 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0696 -0.7717 1.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -3.2877 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3825 -1.9683 1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 -2.5129 -1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2404 -4.3535 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1426 2.4716 -2.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0626 -3.3018 2.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1213 -2.0489 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5575 0.7550 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 3.2432 1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 3.1237 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 0.4954 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4792 2.3580 -1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 -2.4721 -2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 -1.4215 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2549 -0.5033 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 2.6269 -2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4439 1.3012 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3483 0.6083 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 -3.5985 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5475 -0.7735 2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3255 1.3762 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9597 -2.3523 -0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3602 -1.5955 -1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 -3.1485 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5204 -2.2110 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 -4.9126 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8804 -3.9067 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8328 -5.0671 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7345 1.8817 -3.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2278 2.5080 -2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7866 3.5074 -2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 -3.1912 2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9834 -3.8547 2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4456 -3.8974 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2661 -1.0911 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5677 -2.6867 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1096 -2.4940 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 11 2 0 0 0 0 3 14 1 0 0 0 0 3 45 1 0 0 0 0 4 18 1 0 0 0 0 4 46 1 0 0 0 0 5 20 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 13 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 22 1 0 0 0 0 16 21 2 0 0 0 0 16 36 1 0 0 0 0 17 23 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 19 39 1 0 0 0 0 20 21 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 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 14492795 > 1 > 6 170 47 243 167 13 69 23 50 95 113 242 227 207 212 160 15 257 230 76 249 101 208 233 5 10 109 222 196 31 32 190 43 177 206 236 18 183 155 163 71 220 158 37 223 90 120 203 11 42 216 125 136 103 138 137 52 244 49 70 126 24 258 27 8 198 91 251 166 152 121 195 146 185 181 254 182 253 145 51 213 194 150 98 107 60 39 147 73 75 149 172 104 142 173 168 229 234 112 99 38 210 153 259 246 231 143 178 159 123 94 169 124 128 55 219 72 200 237 214 148 180 225 74 241 255 235 79 33 86 157 188 201 189 106 179 165 204 202 41 215 130 224 132 46 245 154 176 56 105 129 131 81 58 1 192 85 19 171 164 61 238 218 187 117 133 247 118 248 89 16 36 186 64 209 35 80 250 63 256 83 7 20 184 62 28 92 30 205 140 59 199 21 57 116 262 96 44 151 84 110 67 108 97 161 174 139 263 135 175 260 12 14 111 240 17 26 45 119 48 127 68 100 228 134 114 4 78 191 66 65 9 54 197 25 2 211 261 77 221 217 115 141 162 232 53 156 34 226 40 88 82 3 122 87 193 252 22 93 102 144 29 239 > 39 1 -0.36 10 0.09 11 0.42 12 -0.14 13 -0.15 14 0.08 15 -0.14 16 -0.15 17 0.28 18 0.08 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 0.28 23 -0.29 24 -0.29 25 -0.28 26 -0.28 27 0.14 28 0.14 29 0.28 3 -0.53 30 0.14 31 0.14 35 0.15 36 0.15 39 0.15 4 -0.53 40 0.15 43 0.15 44 0.15 45 0.45 46 0.45 5 -0.36 6 0.42 7 0.06 8 -0.14 9 0.08 > 6.6 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 3 25 27 28 hydrophobe 3 26 30 31 hydrophobe 6 1 6 7 9 10 11 rings 6 8 13 15 16 20 21 rings 6 9 10 12 14 18 19 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 21 > 00DD247B00000006 > 86.973 > 50.776 > 10675989 125 16895670966280874829 10864689 126 18054240838112740646 1100329 8 18270670971184316446 11796584 16 18041556936794657176 11828532 37 16665443626047641819 12236239 1 14418419836604918989 12422481 6 18270133421134785995 12597179 24 18188761744286704389 13034934 17 18410290337185117345 13383668 90 15794835643112818218 13402501 40 18410586071316484131 13561361 72 18265901430722701154 13583140 156 18340205189850944021 14725015 67 18188501284438163987 14790565 3 16826438623453031144 15324884 4 18334004021327341789 17138139 8 17128132274625713293 20028762 73 17988647427601212687 21033648 29 18340186536798428152 21197605 99 17985554583191816223 22393880 68 18259980453464520785 23559900 14 18261112924471470316 25223398 141 18114471105982591486 3298306 158 18264201426752799607 338550 245 18339366382516521350 354706 109 18268414889098151899 392239 28 18201169762301184202 4015057 19 18201424866864830585 4073 2 18409444778336672657 4403749 210 18264757921660869784 469060 322 18335414733853690935 484989 97 18339943545366519150 5047190 48 17763186138890933424 508706 21 18187369826774567555 56638632 33 17608929789805227266 > 608.62 12 4.83 1.8 0.04 3.57 0.12 -0.97 -1.59 -1.52 0.18 -1.86 -0.26 5.01 > 1299.099 > 338.6 > 2 5 10 $$$$