70197324 -OEChem-04162413263D 55 58 0 0 0 0 0 0 0999 V2000 2.7402 -0.8792 0.9842 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8825 0.4436 -0.6127 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9650 0.6218 -0.0656 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4043 -1.7263 -0.3802 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8200 -1.5494 -0.5405 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0924 -0.3429 -2.8810 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 0.2390 1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 1.0083 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6030 -2.2321 1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3783 2.3626 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 0.3534 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0351 1.0526 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9577 -2.9301 1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 -0.6857 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2858 0.3743 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3051 3.0618 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 2.4068 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 3.0851 1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9758 -2.1747 2.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4886 1.0731 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6303 0.3240 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 -1.6757 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3026 -0.9825 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5682 -1.0324 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6354 -0.5299 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2916 0.5486 -1.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4067 -1.4481 -2.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1047 -0.5491 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0471 1.7832 -2.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2766 0.8391 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 -0.0928 2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 -2.8244 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1943 -2.1978 2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 -0.6920 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 -3.0968 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 -3.9249 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 4.1155 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 2.9840 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 3.0502 2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4795 2.6797 0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 4.1460 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5893 -1.9841 3.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8921 -2.7659 2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 -1.2170 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5717 2.1225 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 -2.5786 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3892 -1.5653 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3801 1.5286 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2381 -2.1669 -3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4581 -1.5532 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4354 0.1355 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5787 -0.2522 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3720 2.6442 -2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8469 1.9610 -1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4993 1.6988 -3.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 2 26 1 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 3 48 1 0 0 0 0 4 23 2 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 5 25 2 0 0 0 0 6 26 2 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 22 1 0 0 0 0 15 20 2 0 0 0 0 15 23 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 22 27 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 70197324 > 0.8 > 6 212 276 36 150 279 314 118 254 127 273 128 49 35 333 90 218 209 347 265 144 54 232 351 350 23 111 83 198 249 147 258 240 158 341 45 325 255 9 177 180 179 30 205 157 13 267 322 257 243 328 26 340 32 37 140 329 305 207 163 302 68 113 148 139 299 100 131 98 286 191 320 309 125 335 10 307 272 60 278 63 129 15 250 226 308 269 231 55 317 85 57 346 303 21 310 326 244 313 211 184 40 28 176 25 288 217 149 119 241 182 348 215 331 336 122 133 292 270 263 48 233 56 234 246 253 114 115 193 152 70 8 169 69 29 134 38 91 174 349 221 285 151 132 62 51 266 97 43 230 141 46 298 82 316 19 236 196 275 155 65 185 3 105 277 143 261 321 136 319 284 327 189 343 17 229 120 170 227 353 206 268 44 88 66 281 173 342 138 33 283 224 130 61 14 242 216 175 1 318 78 76 103 154 116 192 245 58 338 289 194 306 92 315 172 190 64 297 110 324 187 228 52 256 201 87 222 27 59 108 171 294 72 290 121 219 145 332 126 195 156 304 247 146 238 167 99 237 80 31 24 197 251 200 159 260 271 73 101 107 213 274 71 16 50 287 161 352 109 53 165 202 203 181 34 11 162 42 259 300 345 81 295 178 84 22 93 239 337 220 183 39 137 94 96 311 166 7 4 293 75 135 164 86 77 47 67 95 339 204 124 282 291 12 264 312 5 280 334 117 296 89 262 160 74 235 344 168 106 188 18 252 79 210 208 104 214 153 330 225 248 323 102 20 142 199 223 2 112 123 41 186 301 > 33 1 -0.84 10 -0.14 11 -0.15 14 0.41 16 -0.15 17 -0.15 18 0.14 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 0.48 25 0.01 26 0.48 27 0.16 28 0.18 29 0.14 3 0.03 34 0.15 37 0.15 38 0.15 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.27 49 0.15 5 -0.57 6 -0.62 7 0.51 8 -0.14 9 0.37 > 6 > 10 1 19 hydrophobe 1 3 donor 1 4 acceptor 3 1 2 14 cation 3 2 6 26 cation 3 3 5 25 cation 5 3 5 21 24 25 rings 6 2 6 14 22 26 27 rings 6 4 15 20 21 23 24 rings 6 8 10 11 12 16 17 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 042F204C00000006 > 88.3709 > 51.014 > 10721379 63 18409731802511538800 11954058 11 14548473409122182724 12107183 9 18197774411219975777 12166972 35 17677323897457414410 12522641 33 17701539739570333160 12788726 201 18340495456272599929 13150687 139 18267323065910085900 13617811 41 17748823055879499549 14068700 675 17971465214155944138 14251764 30 14978856302645605556 14904525 67 16226318249905584229 15183329 4 18342744014240466677 15324115 91 17530966886660441338 15342816 4 18340206297936740240 15664445 248 18262240048576166532 17492 54 18197519487540963708 1813 80 18343021064783820545 19319366 153 17967809444487284051 1979834 28 17203322299596894263 20578428 11 18266176308745656745 20645477 70 18201999979664032529 21304303 94 18341060691523227422 2132832 1 17823413795752997024 2215653 11 17917713496440096485 23522609 53 18264231148655241785 23559900 14 17988646350043786621 239999 70 18201718504861278424 24893989 43 17769650129413402735 3004659 81 18261110721358858666 3411729 13 17986943245071380680 4098825 35 17385999520927163693 4149490 64 17313107466410045858 46194498 28 18341897441067544973 5104073 3 18272930566505549883 513532 50 18201154455427669944 57359948 33 17459169868462630477 57527293 21 17272820248689610930 58260988 587 15123498251744604602 6669772 16 18194114347607015752 6823239 73 17846502560272383726 86090 222 16128113177350461110 960060 61 18186803577974617289 > 566.92 15.33 3.1 2.2 29.61 0.94 0.97 -6.85 4.98 -3.58 -1.26 -5.41 -0.66 -2.04 > 1237.801 > 304.9 > 2 5 10 $$$$