57092945 -OEChem-04192414123D 69 72 0 0 0 0 0 0 0999 V2000 4.6321 -1.7892 -0.7025 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 3.6659 1.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7235 1.7728 2.8388 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 -2.5373 0.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7546 1.0827 -0.4453 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 -1.6390 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 -2.2838 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -0.9879 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5795 -0.6656 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 -3.2317 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9056 -1.9823 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 -0.7719 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 0.4847 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0893 2.3201 -1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -3.4415 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6117 0.3373 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 -3.6535 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 3.5054 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9586 2.2024 -2.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5466 -1.7082 1.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9529 0.5578 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8881 -1.5005 1.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 -2.3446 -1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5785 -0.3843 1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3876 3.7585 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8489 1.1201 -3.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7497 -0.4235 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0707 0.2373 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5479 0.3054 -1.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1898 1.6271 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6674 1.6953 -1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9881 2.3561 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 2.3162 1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8014 -2.4497 1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6623 -1.5114 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7896 -2.8379 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5581 -0.6177 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1123 -0.1155 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 -4.0890 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 -3.6180 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7434 -1.4481 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6052 -2.7821 2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7099 0.9192 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1355 2.5584 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1773 -3.0240 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 -4.4074 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0206 -4.3321 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 -4.1462 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5376 4.4157 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 3.3464 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9185 2.0057 -2.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2319 3.1623 -3.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0265 -2.5847 1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5075 1.4194 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3959 -2.2193 2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8843 -1.6734 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 -2.5500 -2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6200 -0.2430 1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4381 3.9107 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9961 2.9263 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8324 4.6579 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5498 0.1212 -2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8964 1.2777 -2.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7799 1.1413 -4.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2240 -0.3442 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3257 -0.1715 -2.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 2.2623 -2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0723 3.4386 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8275 4.1210 2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 27 1 0 0 0 0 2 33 1 0 0 0 0 2 69 1 0 0 0 0 3 33 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 11 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 1 0 0 0 0 12 20 2 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 21 2 0 0 0 0 17 23 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 25 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 26 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 22 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 22 24 2 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 65 1 0 0 0 0 29 31 1 0 0 0 0 29 66 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 M END > 57092945 > 1 > 6 157 208 256 71 218 127 215 80 221 45 134 75 181 304 90 153 98 295 292 240 308 305 306 15 166 158 216 213 293 112 222 264 251 168 253 250 186 79 135 23 32 267 198 146 117 226 233 139 59 214 302 258 13 97 301 314 244 114 151 196 18 303 102 140 72 224 276 241 174 125 204 230 165 206 26 312 63 108 282 259 143 296 69 294 189 268 248 286 121 283 104 122 271 211 193 219 275 261 291 298 225 109 182 128 212 287 180 278 176 137 255 289 223 203 277 239 61 194 144 188 237 205 260 142 311 236 105 191 199 57 272 210 257 47 19 81 60 227 252 309 154 185 249 220 245 172 68 160 48 94 232 35 27 197 307 111 209 281 195 86 235 40 279 49 202 93 300 103 92 290 34 161 73 265 85 141 12 138 95 217 123 78 129 288 36 110 155 299 120 242 87 269 43 133 58 106 132 118 89 159 238 119 177 190 33 31 56 76 274 113 30 44 284 254 262 207 65 247 16 310 171 25 28 229 273 270 164 246 149 77 131 231 297 70 167 169 187 184 173 285 55 116 178 21 124 101 136 88 10 266 42 24 91 14 83 280 234 163 175 99 84 67 100 37 5 150 170 192 145 62 126 156 201 263 179 228 22 147 51 107 29 313 82 183 7 50 39 148 11 243 54 115 152 3 38 9 1 200 74 162 53 17 2 96 20 130 4 66 46 52 8 64 41 > 35 1 -0.36 10 0.27 11 0.27 13 -0.3 14 0.26 15 0.27 16 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 0.09 31 -0.15 32 -0.15 33 0.63 4 -0.81 43 0.15 5 0.05 53 0.15 54 0.15 55 0.15 58 0.15 6 0.18 65 0.15 66 0.15 67 0.15 68 0.15 69 0.5 9 -0.18 > 11.2 > 12 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 26 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 3 2 3 33 anion 5 5 9 12 13 16 rings 6 12 16 20 21 22 24 rings 6 27 28 29 30 31 32 rings 6 4 6 7 8 10 11 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03672B5100000006 > 65.9167 > 61.045 > 10673678 19 18059867155055321930 11796584 16 11743546648833616431 12422481 6 17458892761504394324 12664476 115 18335428928335274134 12925494 130 18192151495380230645 13111901 137 18409441484560921905 13561361 72 17968098603476374732 14190465 44 16661478490742946733 14739800 52 18114737131735267115 15183329 4 14045752520995592435 15351334 14 17774708832198804233 17844677 252 18191038810876702675 21388113 180 18341323462128457760 23559900 14 17612874795067014379 23569914 2 17754696573363878805 2838139 119 18342731893331093686 4112364 45 18272926151116139010 44317340 157 18271810068871317655 508180 173 18123772863386202086 550186 83 16878228559342784940 552612 73 18339934701696339617 6086070 43 18046071454224229666 6176135 31 18267588090550706936 6697151 62 17905028267129260566 9849439 229 18195811989006416594 9961470 85 18120651323441160229 > 651.55 17.7 4.89 2.43 4.3 0.67 -0.65 9.77 3.97 2.99 -0.12 -0.2 1.32 5.25 > 1381.179 > 365.4 > 2 5 10 $$$$