72667918 -OEChem-04192407333D 84 90 0 1 0 0 0 0 0999 V2000 -2.5475 1.8973 -2.1438 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0231 -1.7083 0.7641 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5684 0.7236 -3.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2891 1.0923 -3.3215 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7611 3.3266 -2.2579 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5869 0.0960 -1.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 1.6026 -0.9858 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.1642 -1.0556 1.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0786 -0.8251 -1.3919 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 -0.1126 0.7602 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8509 0.1900 -0.7802 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3749 -0.6709 1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 -0.0667 0.1661 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2674 1.2769 1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5226 2.1959 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5444 -0.9878 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 0.3604 -2.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3141 1.6767 2.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 0.3045 -2.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2508 -2.3844 0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2611 -0.6872 1.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 3.5238 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4467 -2.8719 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0735 -1.7900 1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6164 3.0091 2.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 1.2077 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8672 3.9261 1.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2444 -1.5856 -1.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 -3.1840 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7830 -4.2234 1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7256 -4.5211 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2753 -0.1366 -1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7328 2.0068 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4761 -0.8043 -1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9127 -5.0349 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3812 -0.6818 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8388 1.4617 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5085 -1.1808 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1630 0.1173 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7457 -0.3460 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5012 -2.5367 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6705 0.4953 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6105 1.5596 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5498 1.7300 1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 0.7953 2.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 2.8206 1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 -0.5276 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 -1.7598 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 -0.3941 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 0.9153 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 0.9738 3.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0579 0.1768 -3.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0661 1.2303 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4389 0.3115 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 4.2648 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0199 -1.8134 2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6566 3.3391 3.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0887 4.9614 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1854 -1.7544 -2.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -2.5693 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4671 -2.8021 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7055 -4.6365 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 -5.1664 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 -0.7788 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5130 3.0594 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5488 0.1731 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1684 -6.0772 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6356 -1.7278 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4490 2.0843 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0244 -0.3072 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9197 0.3171 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6243 -1.0020 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5041 -2.8834 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0722 -2.5079 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9710 -3.2774 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6341 1.0057 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5718 -0.1591 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7364 2.2740 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7621 1.2080 3.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2458 0.6681 2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7097 -0.2125 2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5306 2.3957 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7481 3.4864 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4994 3.4275 2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 26 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 16 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 22 2 0 0 0 0 17 19 1 0 0 0 0 18 25 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 29 2 0 0 0 0 21 24 2 0 0 0 0 21 54 1 0 0 0 0 22 27 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 30 2 0 0 0 0 24 56 1 0 0 0 0 25 27 2 0 0 0 0 25 57 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 58 1 0 0 0 0 28 34 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 30 35 1 0 0 0 0 30 62 1 0 0 0 0 31 35 2 0 0 0 0 31 63 1 0 0 0 0 32 36 1 0 0 0 0 32 64 1 0 0 0 0 33 37 2 0 0 0 0 33 65 1 0 0 0 0 34 38 2 3 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 39 2 0 0 0 0 36 68 1 0 0 0 0 37 39 1 0 0 0 0 37 69 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 39 70 1 0 0 0 0 40 42 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 42 43 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 43 44 2 0 0 0 0 43 78 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 45 79 1 0 0 0 0 45 80 1 0 0 0 0 45 81 1 0 0 0 0 46 82 1 0 0 0 0 46 83 1 0 0 0 0 46 84 1 0 0 0 0 M END > 72667918 > 1.6 > 1 36 251 136 256 40 215 48 138 6 178 218 185 59 65 260 192 33 269 187 155 234 107 237 52 231 100 195 217 272 161 57 176 240 60 261 196 154 142 153 126 95 214 222 141 90 266 137 3 244 229 32 13 98 132 271 45 264 5 164 254 106 242 259 151 122 58 109 46 96 146 245 171 51 263 74 125 207 159 247 12 199 108 64 258 262 43 129 169 265 189 152 78 167 221 227 201 182 123 89 241 99 248 27 190 72 55 130 212 16 70 257 94 92 200 250 220 163 35 202 206 112 246 44 191 181 73 11 61 249 194 62 213 7 118 238 143 228 69 28 79 255 104 87 226 71 149 25 232 56 147 23 267 170 175 239 17 230 4 203 117 53 219 223 31 253 67 81 68 188 252 93 173 39 21 174 184 235 186 105 140 270 41 8 42 236 2 177 86 97 156 148 50 180 224 172 66 211 38 197 243 121 209 166 144 110 49 145 208 18 168 9 20 82 113 160 216 37 29 14 22 34 77 101 127 63 85 165 134 131 19 120 84 268 76 80 204 157 124 83 102 26 135 233 205 91 183 162 150 128 116 103 133 30 88 10 210 115 75 139 54 47 111 193 119 198 114 179 225 15 24 158 > 61 1 1.45 10 0.4 11 0.66 13 0.36 14 -0.14 15 0.2 16 0.57 17 0.57 18 -0.15 19 0.36 2 -0.57 20 -0.15 21 -0.3 22 -0.15 24 -0.15 25 -0.15 26 -0.01 27 -0.15 28 0.44 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.29 35 -0.15 36 -0.15 37 -0.15 38 -0.28 39 -0.15 4 -0.65 40 0.14 41 0.14 42 0.14 43 -0.29 44 -0.28 45 0.14 46 0.14 5 -0.65 51 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.66 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.69 70 0.15 78 0.15 8 0.05 9 -0.66 > 8.8 > 15 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 41 hydrophobe 1 5 acceptor 1 8 cation 3 44 45 46 hydrophobe 4 38 40 42 43 hydrophobe 5 6 10 11 12 13 rings 5 7 10 11 14 15 rings 5 8 20 21 23 24 rings 6 14 15 18 22 25 27 rings 6 20 23 29 30 31 35 rings 6 26 32 33 36 37 39 rings 6 6 9 13 16 17 19 rings > 46 > 0 > 3 > 0 > 1 > 0 > 1 > 4 > 0454D30E00000001 > 133.5197 > 76.928 > 11578080 2 18265060304675611697 12107698 1 17917709055285909968 12633046 712 18268996385000106766 12788726 201 18199751341289058323 13560911 23 18128533774662278786 13811026 1 18341611546822453727 14068700 675 18413386531763891663 15183329 4 14562805595283854550 15219462 58 18129118739557645319 15328829 1 16588019109035782248 15439362 3 16961530643664751397 16114785 44 17986129434820823361 19958102 18 18261958423117163303 20775438 99 17479148205794741351 22019808 20 17315329472267837079 27425 322 17482850973238746400 3380486 145 17844807186314638335 3383291 50 16733275576948435777 397830 11 18341334513369168390 5080951 261 17822278119952320406 57527306 92 16298106459241197189 > 907.11 15.89 4.95 2.84 30.4 3.21 0.8 1.33 -1.06 -5.48 -2.28 -0.4 -1.71 3.34 > 1981.465 > 494.9 > 2 5 10 $$$$