65280753 -OEChem-04162401093D 40 42 0 1 0 0 0 0 0999 V2000 -1.7698 2.1294 0.5962 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0546 0.2264 -0.0599 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 -3.3522 0.7821 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2776 -0.0133 -0.6575 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3712 1.9153 0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4015 -1.1833 -0.3032 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7048 -1.2500 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0523 1.0806 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7962 -0.3834 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 0.7336 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 -1.9525 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2801 0.6416 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1359 -0.6601 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5169 1.5405 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1568 0.1516 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8477 1.2504 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4214 0.7464 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7077 0.2523 -0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6136 -0.3363 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9879 -1.5370 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 -1.6551 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5049 -0.8848 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 -2.2841 -1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 1.0077 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 2.1261 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4686 -1.8810 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 -1.5325 1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 -1.5119 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2897 2.4032 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -3.8580 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 -3.7733 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1922 -0.0728 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6415 1.8832 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2434 1.0698 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5301 -0.5110 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8474 0.4307 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5631 -0.6414 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6995 -1.9736 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0915 -1.2588 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7157 -2.3110 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 11 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 12 2 0 0 0 0 4 17 1 0 0 0 0 5 17 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 65280753 > 0.6 > 1 178 68 223 93 40 24 186 203 266 53 96 43 209 134 194 19 92 18 259 150 21 37 179 38 181 244 182 64 240 44 94 265 17 111 61 143 81 152 69 175 215 214 90 217 162 31 206 48 8 149 60 136 144 184 212 191 30 63 205 117 255 252 32 140 106 130 213 7 75 257 159 164 233 251 185 232 115 4 87 167 51 41 198 261 50 188 230 220 210 180 47 264 218 22 196 77 128 125 118 3 114 262 88 177 231 121 168 211 172 33 171 243 228 176 263 34 226 10 204 208 132 146 141 222 126 142 253 9 246 235 238 23 86 207 122 49 129 27 189 85 155 247 237 165 45 163 107 20 147 249 113 70 78 183 58 57 227 98 66 83 73 158 89 234 242 2 137 161 109 6 139 52 39 105 35 80 59 11 195 202 258 256 15 102 157 79 197 170 62 225 221 169 82 190 260 156 241 16 72 104 76 245 5 99 119 54 28 229 97 12 127 42 14 154 192 153 46 187 133 250 71 201 110 173 67 95 123 100 56 174 267 26 84 135 65 101 13 55 25 199 145 124 120 148 193 224 160 29 216 200 36 236 112 91 151 254 108 131 166 116 74 138 219 239 103 248 > 24 1 0.18 10 -0.14 11 0.27 12 0.46 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.34 18 0.18 2 -0.82 28 0.15 29 0.15 3 -0.99 30 0.36 31 0.36 32 0.15 33 0.15 4 -0.57 5 -0.51 6 0.37 7 0.14 8 0.51 9 -0.14 > 4.8 > 8 1 20 hydrophobe 1 3 cation 1 3 donor 3 2 4 12 cation 3 4 5 17 cation 5 1 4 5 12 17 rings 6 2 6 7 8 9 10 rings 6 9 10 13 14 15 16 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03E41AF100000001 > 36.919 > 40.844 > 10090160 65 18335413595359932717 10366900 7 18412536622772445761 108634 29 18337121153845238290 10922049 32 18411699902507357198 11287383 113 18410575114749215356 11488393 25 17701838599625021366 11961588 58 18043270092302065452 12236239 1 16200156503797011673 12730499 353 18273220819926200198 128620 24 18411419505683482589 12916748 109 18412263947809489768 13009979 54 16412958015920392206 13583140 156 16226338113190343080 1420 363 18411704300654010725 14787075 74 18270678787417860777 15196674 1 18201439134097016588 17349148 13 17240771687508932791 17980427 23 14924225984897840215 18186145 218 18410854318226316300 200 152 17489587852891156049 20567600 347 18113616763857142858 20645477 70 17989209201175887982 21267235 1 18060146418650759428 21524375 3 18413386523564314348 221357 26 17989487402987066068 221490 88 18128826252448350654 22393880 68 18193840344812551348 23402539 116 18338228366327621135 23557571 272 17313099710136926389 23559900 14 18262512590004141407 2871803 45 18341045242298899797 4340502 62 18333448742137518466 474 4 18335422365709901620 474229 33 18335984254669049323 4990 188 18060421283519885732 5104073 3 18200876166910615537 5486654 2 18336269032702418367 59755656 215 18413392020600454462 59755656 520 18187920712085921718 6138700 20 18197783194501961518 6333272 397 18408321111828258368 633830 44 18341609291911635676 6442390 28 18335421291883785322 69090 78 17989201560260178684 6913067 236 17749377183542417511 > 395.52 11.35 2.33 1.01 5.64 1.04 -0.01 -1.14 -0.77 0.12 0.85 0.03 0.25 0.84 > 823.391 > 227 > 2 5 10 $$$$