57397140 -OEChem-03292406223D 54 55 0 1 0 0 0 0 0999 V2000 -5.1746 -3.5084 -1.6866 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7730 -0.5695 1.7354 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 2.5234 1.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1422 1.0016 0.1646 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 -1.2500 -0.1724 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 1.4568 1.2051 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 1.9440 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4763 0.7008 -0.3081 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8669 3.1728 -0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9122 -2.0323 1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0505 -0.4227 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9314 -1.4437 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 -2.3878 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7713 4.3923 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 2.8269 -2.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 0.2379 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2487 -1.0557 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2014 -2.4532 -1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 0.4491 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3861 -0.3621 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 0.2946 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 1.6306 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5808 -1.5383 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7541 -0.1873 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8827 -2.0444 -0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9587 -1.3753 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 1.6856 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 2.2291 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 0.3601 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 3.4523 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3342 -2.9309 1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7609 -1.3052 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5130 -0.5344 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 -3.1635 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 -2.7901 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 1.7976 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 5.2570 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 4.6658 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7845 4.1923 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 3.7158 -3.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 2.0852 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7091 2.4380 -2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0915 -1.0528 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6943 -0.6318 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7345 -1.9270 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0748 -0.3175 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9432 -0.6155 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5246 -3.4195 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3155 -2.6159 -1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9905 -2.0874 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6459 2.0821 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7495 -2.0522 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5816 0.3290 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9665 -1.7788 -0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 11 2 0 0 0 0 3 22 2 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 36 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 43 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 51 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 2 3 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 26 54 1 0 0 0 0 M END > 57397140 > 1 > 1 172 151 140 179 156 139 121 123 286 153 229 75 210 260 114 285 258 107 279 197 178 68 169 26 57 66 58 168 63 161 170 227 20 48 207 208 165 215 94 12 77 34 263 71 110 92 290 175 230 2 220 262 149 251 61 127 70 62 95 248 44 21 228 198 13 194 185 147 144 244 47 88 46 113 91 32 138 23 256 137 101 134 240 154 36 203 222 119 162 225 188 265 217 43 195 108 100 186 183 124 249 174 29 278 158 202 99 52 73 159 116 281 130 84 74 102 177 53 264 171 250 54 82 271 241 69 268 60 143 93 103 72 133 163 104 287 280 40 67 164 247 204 192 17 131 283 257 233 209 152 96 245 157 252 282 226 243 128 273 206 5 277 37 6 242 125 135 239 31 80 65 142 25 122 106 83 270 275 236 51 81 181 211 38 199 213 205 59 118 79 55 120 7 182 274 141 76 254 155 219 39 193 49 187 98 105 115 216 4 56 3 235 255 201 288 238 261 126 160 45 246 35 42 253 10 173 146 223 148 136 221 85 86 289 11 166 272 18 15 231 218 129 284 16 189 224 111 89 237 87 212 24 112 30 267 90 234 180 78 22 117 259 19 196 33 9 8 41 28 190 145 176 184 266 269 27 132 276 150 214 200 64 191 167 232 97 14 50 109 > 25 1 -0.18 11 0.57 13 0.3 16 -0.05 19 -0.01 2 -0.57 20 0.03 21 0.12 22 0.62 23 -0.15 24 -0.15 25 0.18 26 -0.15 3 -0.57 36 0.4 4 -0.87 43 0.37 44 0.15 5 -0.73 51 0.37 52 0.15 53 0.15 54 0.15 6 -0.55 8 0.43 > 9.2 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 3 12 17 18 hydrophobe 3 9 14 15 hydrophobe 5 6 19 20 21 22 rings 6 20 21 23 24 25 26 rings > 26 > 1 > 0 > 0 > 1 > 0 > 1 > 10 > 036BCF9400000001 > 54.9019 > 50.834 > 10622 236 18128521860059594079 10940486 97 18339648823761172917 11315621 136 18261954179768602067 117089 54 18196936780617797935 12107183 9 18267592308414138257 12166972 35 18412263943356267408 12516196 113 18261957349891731826 13009979 54 18272377442414428120 13533116 47 18339924925944662944 13540713 5 18270413779646859313 13911987 19 16879377557552096098 14068700 675 18412821378576630386 14117953 113 18341891832541071189 14251764 30 18129381497874443270 14784336 7 18270688700619852096 15250474 111 18343299310224972471 15728490 51 18272365400101544214 15842332 3 18270141066266243625 1813 80 18262810549228845334 18222031 100 18261105245470157202 18681886 176 18410285921800663906 19319366 153 17691965281770332357 21049683 271 17968107430040401764 21424621 283 9006758888262062694 21781055 127 17058678212832841369 23559900 14 18343574157976870513 23622692 118 18341889710257624583 24771293 8 18410853275113778896 249057 3 18335701586340517157 25147074 1 18341066163137586585 3004659 81 18336538391782225795 312423 11 18338528512060060217 314194 84 18187088313021832402 4149490 64 18042686285755514931 5104073 3 17917153905188277627 67856867 119 18340768242556935161 9981440 41 17758964010056570408 > 510.26 16.39 4.4 1.49 5.27 2.87 -0.45 -15.86 -0.29 3.4 -2.15 -0.03 0.44 -3.81 > 1040.682 > 297.5 > 2 5 10 $$$$