36733 -OEChem-10171906193D 43 43 0 0 0 0 0 0 0999 V2000 -0.3631 -1.2090 1.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 0.3933 1.4535 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 -0.8510 -0.9282 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 -1.5757 0.9245 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5308 2.3299 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1191 0.8966 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9349 -0.0572 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7434 2.8690 1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5399 3.2340 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9188 0.5096 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5503 -1.3979 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 -0.8209 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 -1.7849 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8657 0.0222 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5679 1.3555 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -2.4169 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 -0.3270 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 -1.6550 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5691 1.6638 -1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 -1.1784 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4961 2.4268 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8724 0.2387 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 2.8861 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1350 3.8915 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4631 2.2494 1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5594 3.2653 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9193 4.2602 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3935 2.8770 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2689 1.2351 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 -2.8260 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 -0.7848 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3132 0.0575 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0887 1.3370 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 2.1630 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1797 -2.7705 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9267 -1.9985 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 -3.2770 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0548 -1.8956 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 -2.4355 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0741 1.7232 -2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0593 2.6236 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3433 0.8918 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 -1.8113 1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 17 2 0 0 0 0 3 20 2 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > 36733 > 0.8 > 1 350 90 65 179 56 209 116 266 114 94 286 173 156 60 309 133 124 219 351 68 319 175 283 333 208 269 252 189 197 93 51 305 224 172 199 358 196 147 61 276 95 143 310 59 166 229 137 192 346 348 253 251 155 206 73 162 250 105 289 115 43 211 157 101 163 213 108 222 58 27 169 337 8 249 244 327 119 293 313 263 292 275 304 255 75 109 122 312 181 161 240 35 280 247 284 177 246 154 228 11 112 218 129 215 19 186 341 345 214 174 322 134 150 113 295 270 100 52 70 254 50 290 260 126 227 268 144 69 225 331 146 259 217 89 111 138 204 324 64 201 23 18 148 349 151 170 185 67 325 242 328 311 231 45 248 315 300 301 336 226 110 271 347 164 13 54 118 55 220 330 40 190 205 243 344 303 234 353 86 117 338 66 53 145 71 230 15 78 79 130 97 314 320 262 332 44 216 24 285 102 22 34 236 261 281 180 187 329 200 159 82 127 84 37 125 274 140 14 352 241 194 334 287 354 168 203 121 6 326 267 39 356 48 191 237 212 76 239 235 195 152 306 149 318 80 207 74 142 198 245 135 28 57 265 357 139 131 298 273 4 153 165 302 92 136 316 178 83 297 233 25 103 123 258 210 294 81 221 183 278 342 223 317 104 141 33 91 323 296 291 299 32 26 279 38 264 238 98 2 88 355 132 12 184 257 182 176 31 20 188 30 340 202 72 343 36 307 167 7 321 232 17 3 47 282 128 193 46 99 10 29 42 272 106 5 49 87 256 158 16 160 62 335 41 288 85 277 96 171 77 120 339 107 63 9 21 308 > 20 1 -0.23 10 -0.15 11 -0.14 12 0.08 13 -0.15 14 0.06 16 0.14 17 0.45 18 0.36 2 -0.57 20 0.78 22 0.15 29 0.15 3 -0.57 30 0.15 4 -0.73 43 0.37 5 0.14 6 -0.14 7 -0.15 > 8 > 6 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 3 5 8 9 hydrophobe 6 6 7 10 11 12 13 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 00008F7D00000001 > 41.3802 > 30.446 > 10498660 4 18343582924126694320 10595046 47 18410008849556107054 10670039 82 18335985346271471468 10871710 139 18335137588013908741 11056379 131 18201438103668953735 11101153 10 18265617773997562500 11315621 246 17774155858948322094 11405975 8 18196931080688975650 12107183 9 17831569882513210146 12173636 292 18268976631875761399 12390115 104 17702391654869935241 12596602 18 16950282914136516912 14251764 38 18339089297303128484 14251764 75 17906740202523162297 14528608 73 18337107964691151798 14739800 52 18264189466192255000 14790565 3 17767689356546647489 15163728 17 18200890460809566070 15183329 4 18260552221787588958 15348495 7 11314307287222994022 16120349 67 16914838932855259393 16994733 274 15937229137987123383 17780758 139 8430324511025437990 19427546 20 18410006663754961135 20300324 65 18411696608383648183 20554085 129 12108601084235462735 20645477 56 18199188395714792211 21049683 271 18117553158099274799 22907989 373 18199447923445524575 23227448 37 18340199692361746845 235170 7 17704080590154362654 23557571 272 18059859458726459399 245318 6 16953116480931028716 268830 7 17822566114894880386 2838139 119 18335425703579849132 312425 54 8574440781796867924 3472631 163 18267022756731836685 351380 3 12823307801374900598 46194498 28 17345476067157405288 474 4 17822013107716811658 497634 4 17346044462702044907 5104073 3 17894353255042594482 5364581 5 11603119326327069486 633830 44 18114463345114123258 7808743 9 18339360751704048737 7970288 3 9725334838096592917 > 389 13.2 3.2 1.26 21.48 2.04 0.01 5.44 -4.37 -4.03 -0.31 0.26 0.18 -2.41 > 784.793 > 226.8 > 2 5 10 $$$$