16049783 -OEChem-04252408443D 53 56 0 0 0 0 0 0 0999 V2000 2.0707 0.8533 -2.0329 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0564 -2.4514 1.7203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -0.6245 1.0709 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0346 -0.9883 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 -1.6428 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 0.5743 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1139 -2.0275 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 -1.4506 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5366 -0.7538 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 0.5122 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6564 -2.7483 -1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0225 1.6643 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8922 -1.3002 1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0721 -0.5001 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6704 -0.5093 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1059 -3.1655 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 1.7619 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 2.6155 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8130 0.2928 -0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5925 0.2887 2.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1602 -1.2971 -1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3236 1.0804 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7162 1.0773 1.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2751 2.8155 -1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2495 3.6690 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4116 0.2837 -1.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6763 3.7689 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7675 -1.2936 -2.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8910 -0.5047 -2.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0965 -1.6777 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 -0.0962 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5535 -0.9695 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 -2.5394 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7068 -1.1261 0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2133 -2.6778 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7578 -2.4499 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 1.3070 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0521 -3.6391 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5812 -2.0935 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4741 -3.6773 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7440 -2.2945 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2090 -3.8490 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 2.5514 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1309 0.2970 2.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2861 -1.9295 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2010 1.7046 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1210 1.6911 2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 2.8930 -2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5621 4.4113 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2907 0.8924 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3210 4.5889 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3633 -1.9075 -3.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3633 -0.5027 -3.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 7 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 9 2 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 19 1 0 0 0 0 15 21 2 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 17 24 2 0 0 0 0 18 25 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 26 2 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 28 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 29 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 16049783 > 0.8 > 1 196 126 161 74 212 249 201 137 80 197 242 203 184 206 102 238 141 86 147 215 237 153 75 235 171 164 217 136 127 250 107 163 43 181 219 97 183 77 216 135 59 218 241 240 157 239 172 121 146 193 159 245 138 96 191 103 211 180 170 198 69 233 30 120 186 246 190 248 247 243 132 173 195 112 234 221 151 106 244 140 162 122 90 199 98 251 117 111 174 70 220 208 64 213 71 114 202 155 205 236 130 128 134 81 143 58 104 189 118 176 67 178 116 48 84 229 68 37 13 200 228 232 115 101 73 123 78 91 119 82 214 5 226 72 204 125 194 144 187 85 60 179 154 156 62 41 225 148 35 99 185 110 11 113 94 145 223 192 139 222 46 61 131 76 166 177 109 65 165 14 210 25 79 129 231 66 133 149 152 52 12 92 22 42 89 230 83 87 88 16 160 54 100 158 150 95 207 31 105 19 39 167 142 18 6 17 252 24 23 93 57 63 50 4 27 47 20 29 49 169 227 10 224 8 108 33 124 56 9 44 40 7 168 38 32 209 34 45 53 175 182 36 28 51 26 15 55 188 2 21 3 > 36 1 -0.19 10 -0.15 12 0.05 13 0.57 14 0.09 17 0.19 18 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.05 36 0.15 37 0.15 4 0.26 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.2 8 -0.3 9 -0.09 > 7 > 7 1 16 hydrophobe 1 2 acceptor 1 3 cation 5 3 6 8 9 10 rings 6 12 17 18 24 25 27 rings 6 14 15 19 20 22 23 rings 6 15 19 21 26 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00F4E67700000001 > 70.7849 > 35.549 > 10074138 170 11670051989440852852 10319926 262 14996546400927722473 10369192 42 17392504455314472572 11331351 85 17915469285791555232 12403259 415 17531241764947050553 13540713 4 18042132118429958874 13590594 115 18265057938085386896 13757389 114 17548997559329216848 14068700 675 17917706847772979266 14556957 393 17972628519138326142 14848178 96 18188203333476035041 15021287 119 18270689666427447723 16994733 274 13984957207882524542 21033648 144 18188485890884074853 21033648 29 17022892463533612957 21223535 225 18044351869688532117 22122407 14 18190188889243221625 22182313 1 17385722546991802201 23559900 14 18409732876516593938 23569914 2 14709151773550764302 24771293 8 18272922831380303920 3459 83 18411986836508722998 376196 1 17756132742034997992 44317340 157 18339642356141292029 5081480 168 18113342985624791812 5219985 9 18268430140848779090 57724786 102 18187370947581917697 5969126 39 18197498420979577462 613672 6 18196391251214759470 633830 44 18334852827518968723 6523845 18 17603595106048622259 6823239 73 16443066097125639932 7471813 234 18273216370324367944 9971528 1 18343295947259694586 > 578.68 14.2 3.82 2.34 2.6 2.38 -0.98 -6.74 -5.66 9.25 -0.64 -3.01 -0.4 -0.85 > 1271.222 > 316.2 > 2 5 10 $$$$