70066666 -OEChem-04262403263D 66 68 0 1 0 0 0 0 0999 V2000 -6.4065 -0.7720 2.2553 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3655 2.6813 -1.9851 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7509 0.2325 -2.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4193 3.9133 -0.3327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 -1.3361 -1.2027 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3623 0.4829 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 1.5467 0.0587 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6217 1.1965 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 0.9373 -0.7385 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7021 1.7153 1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 0.5713 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 1.6258 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9864 0.2863 -1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0963 1.8499 2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8337 2.8378 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0053 -0.1913 -1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6034 1.8671 1.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 -0.1180 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1164 0.6069 1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3217 0.8543 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6422 -1.4641 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8739 -0.8658 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5830 0.4804 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9034 -1.8380 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2223 -1.2661 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9118 -1.6392 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8193 -0.8001 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2902 -1.3006 2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3582 -2.9663 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1869 -1.3098 -1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6569 -1.7423 2.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7157 -3.4458 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6320 -2.6301 -1.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 0.7375 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0418 2.0077 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6018 0.3036 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6352 1.8449 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 0.9268 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4878 2.6728 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 1.3882 0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 -0.3108 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 2.3720 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4091 0.6416 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0829 1.1747 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 -0.5059 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8290 2.8074 2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8748 1.0741 2.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8308 2.7131 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1484 2.0530 2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1058 1.9063 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8932 -2.2303 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 3.5219 -2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3296 1.2476 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1168 -2.8899 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3940 -0.4875 -3.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4870 -2.2513 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9814 -0.5752 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0630 -0.3077 2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5289 -1.9852 2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8976 -2.7487 2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4391 -1.0586 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6754 -1.7560 3.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4261 -3.6090 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1253 -0.6813 -2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0638 -4.4702 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9145 -3.0204 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 52 1 0 0 0 0 3 16 1 0 0 0 0 3 55 1 0 0 0 0 4 15 2 0 0 0 0 5 16 2 0 0 0 0 6 19 2 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 18 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 21 24 2 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 28 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 32 1 0 0 0 0 29 63 1 0 0 0 0 30 33 1 0 0 0 0 30 64 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 M END > 70066666 > 1.2 > 1 212 20 85 92 285 5 12 99 320 124 51 27 104 97 298 200 70 293 109 88 160 38 149 290 231 68 271 303 194 322 18 267 243 183 144 233 222 176 283 91 83 325 140 306 311 316 294 132 103 77 154 163 324 227 230 142 116 48 332 84 96 32 129 234 138 117 94 52 37 274 93 191 225 257 23 273 57 195 112 101 247 106 237 279 81 173 315 7 115 50 58 143 304 228 171 119 238 90 235 184 39 146 108 333 289 105 208 8 219 202 313 79 272 180 223 305 153 244 199 263 216 309 162 278 121 330 67 288 86 245 21 145 256 158 226 218 110 270 56 198 214 213 317 312 135 134 295 204 276 268 26 299 331 205 11 127 13 14 187 73 157 217 240 9 102 203 232 261 156 259 286 177 281 55 139 155 301 152 181 224 258 43 251 190 189 275 128 166 209 308 107 265 95 327 287 75 186 120 61 113 297 78 53 170 241 193 206 211 10 136 196 179 54 326 296 89 31 114 207 63 255 172 82 165 319 269 141 151 35 125 16 164 185 147 197 24 71 252 260 291 292 250 215 100 130 123 280 314 41 174 201 44 28 59 254 178 321 229 253 126 60 46 302 42 262 159 64 282 210 188 318 284 150 29 49 329 2 17 148 182 249 167 133 221 74 328 246 131 15 47 300 220 40 45 87 307 76 111 118 22 192 62 242 323 65 248 161 3 168 30 137 19 25 175 310 266 122 4 34 33 69 264 169 277 36 72 239 66 6 236 80 98 > 36 1 -0.08 13 0.14 15 0.66 16 0.66 17 0.18 18 -0.14 19 0.2 2 -0.65 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 0.14 26 0.04 27 0.23 29 -0.15 3 -0.65 30 -0.15 32 -0.15 33 -0.15 4 -0.57 5 -0.57 50 0.15 51 0.15 52 0.5 53 0.15 54 0.15 55 0.5 6 -0.57 63 0.15 64 0.15 65 0.15 66 0.15 7 0.06 9 0.06 > 14 > 11 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 2 4 15 anion 3 3 5 16 anion 5 1 6 19 26 27 rings 6 18 20 21 22 23 24 rings 6 26 27 29 30 32 33 rings > 33 > 1 > 1 > 0 > 0 > 0 > 1 > 2 > 042D21EA00000001 > 54.3777 > 56.01 > 10391435 84 17846224324217927101 10674148 151 10881684650238829276 11135926 11 17240491282253490361 11136131 41 18059021558000487607 11408170 132 10953464029671340838 11456790 92 16343418381531483898 13383668 362 17916857045723414096 13740195 50 17418366987824347674 13782708 43 18342748398690140441 14359421 15 18264203790278374235 14400156 413 15647350688399671310 14919807 6 12901540226839457658 15183329 4 12540699253450432445 15419008 91 14780120821323262308 15519825 34 18343301461781521890 16992727 255 10881399842003623223 16994733 274 7781518079547342837 1754908 1 17346882230585874962 1768 4 14764341635642609490 19303781 99 18269556204012072727 19304152 47 11815630657938214563 21095123 293 11312056556577214210 21585481 104 8790886303208881098 21792965 215 17416956413238106506 21792965 270 16486393509034755666 21987483 16 18268151044286840856 23389318 12 18187655747147834300 2747138 104 16415212147674310504 3711267 37 10663810884919640002 3986486 107 11097858484983649306 4353968 344 17095798811992081444 437795 160 18202841054904679170 4403749 210 17274823494223899957 508180 173 12613044919814348845 57634706 229 10952047866694071053 5874358 3 18334856142732716955 59682541 35 17275102825890337834 5969126 39 17967536748877302997 6201320 221 15286185192072548216 6201320 82 11242788385443885199 6703917 75 10375860871306118337 9689198 14 12463577257130484573 9953998 17 17203057296769050697 9962374 69 18259706710109639012 > 654.52 34.59 3.45 2.3 41.88 0.32 0.51 -32.83 16.05 -6.58 -0.18 0.15 -0.07 -4.45 > 1349.293 > 376.9 > 2 5 10 $$$$