79554 -OEChem-05261300273D 36 36 0 0 0 0 0 0 0999 V2000 0.8239 0.2950 0.0257 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5876 2.1162 -0.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9733 -0.6416 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3730 -0.0294 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8894 0.4379 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4563 -1.1020 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4791 -0.1417 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8484 -0.5016 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 0.9112 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9564 1.1655 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2107 0.3428 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 0.0563 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 -0.1262 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 -0.7087 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9259 -0.8913 -1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5349 -1.1824 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 -1.3617 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8680 -1.1939 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5022 0.7050 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4818 0.5089 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 0.9860 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0421 1.1712 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3665 -1.6252 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3224 -1.8490 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3719 -0.6722 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3164 -0.8510 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9817 0.0004 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6073 -1.2859 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0269 0.2287 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9453 1.8759 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9067 1.7416 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3858 0.4184 2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2928 0.0927 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4520 -0.9360 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3592 -1.2609 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4425 -1.7784 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 2 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 79554 > 0.8 > 1 201 56 35 106 73 10 186 102 100 224 191 62 107 44 95 60 271 262 142 222 179 270 226 52 71 188 25 47 233 82 164 253 103 97 225 157 190 11 33 8 203 252 61 54 259 238 80 200 240 27 168 199 4 256 269 37 172 116 244 14 50 85 122 146 178 96 219 18 169 41 131 140 7 276 213 260 19 249 266 20 30 141 196 12 118 6 55 126 137 247 34 272 154 15 84 206 105 218 66 49 134 139 212 227 150 21 110 132 180 58 108 24 36 255 173 93 149 209 13 138 38 109 243 16 90 273 165 268 147 202 5 211 124 155 163 205 112 9 32 22 258 210 125 68 265 51 3 59 158 67 63 251 143 133 2 136 78 53 119 237 184 235 23 127 46 166 221 187 162 86 39 153 75 217 231 26 117 130 214 194 120 129 64 88 70 111 31 275 114 229 185 145 195 148 113 183 40 29 177 223 159 98 193 121 156 74 92 220 232 48 254 65 43 28 89 234 182 76 123 192 239 17 204 197 104 42 241 246 115 128 99 151 152 245 94 263 45 242 181 257 87 161 215 248 250 236 69 79 83 101 72 274 198 261 175 208 81 264 170 228 77 167 91 144 160 230 135 174 216 57 176 189 171 207 267 > 16 1 -0.43 10 0.42 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 7 0.06 9 0.66 > 8 > 4 1 2 acceptor 1 8 hydrophobe 5 3 4 5 6 7 hydrophobe 6 11 12 13 14 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000136C200000001 > 18.6772 > 20.297 > 10354089 29 14261631738158312434 106641 1 18130781275166006858 10688039 33 16272211868625568962 11638347 137 15410902855555327631 117890 112 11671787070091791167 125118 31 12679193700026621291 12596602 18 14620792717256088279 12714333 28 10665225956288790463 12730499 353 12035448311595758472 13167372 99 12823028503535646059 13533116 47 15769504148837513742 13668630 136 18186804673102061731 13685833 64 18411419527290038363 13836976 161 16660646241855493794 13862211 1 18410291428523671771 14123256 10 12396297058701301071 1420 363 18272933825868904823 14251752 14 17821721716225013325 14251764 18 18202005447220632505 14528608 73 12540694838286868531 15048467 5 9583518715895766563 15183329 4 16443061682194521717 15348495 7 16988274391457128819 17834072 8 17458345251694677323 18222031 100 18410298020633975812 19141452 34 17632290215944007911 20397935 70 16486982782093582182 20605781 2 8646771092729610897 20621476 8 18408040690141856725 20767249 213 10447929473418046103 21130983 4 9655578522147904535 21150785 3 17167586002830239198 21267235 1 18410578374613308903 212847 35 9295290530414648908 220451 1 15357690908403394833 221357 26 14707204418061166206 22956985 138 17901944137155896922 23035841 295 18113900473065776811 23424782 7 13190637065699157881 2767999 5 10159699079907299099 28498 318 18408601445060956815 29717793 49 17167863045559040126 3004659 81 18040155123708836742 3472631 163 9294991488969216690 34797466 226 14129061409078517707 351380 3 18333729117570855491 4340502 62 15123795080411506909 465052 167 18410860974971957486 5374978 207 15051735283187165954 59682541 52 14924211716805278051 59755656 215 18334856096110815695 6025842 7 12757418445709507216 6438161 24 16226034575535839162 > 317.53 18.87 1.28 0.98 28.05 0.36 -0.01 -9.02 -0.26 -0.22 0.04 -1.64 -0.15 0.14 > 627.17 > 189.6 > 2 5 10 $$$$