23643664 -OEChem-04262419053D 75 79 0 1 0 0 0 0 0999 V2000 -3.5121 1.8549 2.4644 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 1.9401 -0.7833 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 -0.2007 0.2675 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4138 0.9993 0.4985 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 2.0462 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6886 1.1590 -1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 0.6630 1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9022 -0.2537 -1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4206 -0.3973 0.8763 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5727 3.2689 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6834 -0.7360 1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 4.0478 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8918 -0.9089 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2428 -1.2748 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6631 -2.0593 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7404 3.3146 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3091 -2.0248 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7063 4.0761 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0519 -1.3219 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0621 3.3831 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9580 2.0087 1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9903 -1.3193 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0956 -2.8149 -2.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 -1.4846 0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 -2.3392 1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7946 -2.1008 -2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8471 -2.8487 -2.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0873 -2.6137 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2511 -0.4711 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9599 -3.4682 1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 -3.6054 1.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 -0.5530 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 0.5809 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2532 0.4217 -2.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5561 1.5558 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7897 1.4761 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 2.5862 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3787 2.5741 0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 1.6559 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2378 1.0740 -2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 0.7810 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6506 0.2025 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 -0.7821 -1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9585 -0.8142 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5648 -0.5622 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5059 3.8373 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1393 3.1753 -2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5235 -1.6725 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8913 0.0388 2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 5.0166 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0135 4.2979 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7903 -1.1063 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0742 0.0205 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7519 -3.0118 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4522 -2.0357 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1908 3.1942 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 2.3100 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 4.1828 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8613 5.0883 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7989 1.2438 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7250 3.9815 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5381 3.3279 -0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 -0.7399 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9059 -3.4128 -2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2423 -2.2569 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8208 -2.1258 -2.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6958 -3.4614 -3.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1642 -2.7384 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 -4.2411 2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8386 -4.4847 2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 -1.3703 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6117 0.6582 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4357 0.3595 -3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9734 2.3773 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3894 2.2352 -1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 4 60 1 0 0 0 0 5 7 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 8 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 45 1 0 0 0 0 10 12 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 13 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 16 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 15 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 17 1 0 0 0 0 14 22 2 0 0 0 0 15 17 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 18 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 23 2 0 0 0 0 18 20 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 20 21 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 22 26 1 0 0 0 0 22 63 1 0 0 0 0 23 27 1 0 0 0 0 23 64 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 65 1 0 0 0 0 26 27 2 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 28 31 1 0 0 0 0 28 68 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 31 2 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 32 34 1 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 36 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 M END > 23643664 > 1.4 > 2 9 188 95 241 160 155 196 79 286 52 183 204 112 82 76 210 148 57 34 268 203 290 120 12 255 7 221 271 279 1 258 90 291 62 169 253 292 150 70 288 58 296 200 56 280 270 104 237 226 45 267 22 287 117 72 211 64 208 264 116 233 24 121 92 187 199 276 26 99 224 30 18 41 141 142 38 246 238 96 227 16 111 152 149 179 177 159 278 239 106 109 80 178 225 184 166 8 222 53 173 15 275 129 197 219 135 185 93 139 163 261 126 231 110 31 285 36 130 250 71 140 113 28 103 248 263 294 49 229 114 60 17 240 277 105 33 146 249 65 266 283 154 172 127 11 265 213 91 195 133 144 174 176 131 259 51 157 153 69 273 94 122 47 165 252 202 175 151 37 254 107 257 84 205 68 78 256 43 209 40 215 297 189 228 66 147 295 123 143 220 293 251 10 20 247 194 86 46 198 274 217 181 128 236 73 212 42 136 25 223 269 35 97 192 262 243 191 235 115 13 23 234 182 190 55 156 3 260 180 59 284 242 281 158 232 170 39 282 29 125 88 81 186 218 61 132 108 19 244 75 137 214 85 54 77 101 118 230 164 32 44 193 245 87 168 216 171 89 27 124 63 5 167 119 289 98 207 74 50 134 145 272 102 162 138 161 48 206 21 83 67 14 100 6 201 4 > 43 1 -0.57 10 0.27 14 -0.14 15 0.14 17 -0.14 19 0.1 2 -0.81 20 0.06 21 0.57 22 -0.15 23 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.84 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.73 5 0.27 6 0.27 60 0.37 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.37 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 0.37 9 0.44 > 12 > 10 1 1 acceptor 1 2 cation 1 3 cation 1 4 donor 4 12 16 18 20 hydrophobe 6 14 17 22 23 26 27 rings 6 19 24 25 28 30 31 rings 6 2 3 5 6 7 8 rings 6 29 32 33 34 35 36 rings 6 9 11 13 14 15 17 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0168C61000000002 > 98.57 > 50.771 > 10010297 198 18190469259811696422 10190108 129 18335425694388729104 10462674 125 16765013117549920078 10622 236 18262227820787794499 10675989 125 18117276063989166860 10815517 723 18059573650001264263 10939801 23 18412267254739128852 12128747 34 15697458619067372983 12559416 138 18408323306631263883 13560911 43 18338228375566609843 14040221 299 16916796213870904061 14117953 113 18202284711159429445 14394314 77 18336272267034923241 15001296 14 18059003024930968946 15776043 110 18339087090153921299 16110190 28 18265338296270211465 19319366 153 17830189243996415725 20775530 9 18342447188771013193 21033648 29 15841260523913504718 21223535 225 15068896431010046461 4440575 13 17986104348243621791 44880168 125 17346598543168393863 4573279 73 18334297548609122834 5912855 24 18336541599895864836 > 720.05 18.82 5.26 2.22 1.69 2.71 -0.5 -8.08 -0.59 -2.55 0.58 -0.62 -1.33 -5.83 > 1535.443 > 397.8 > 2 5 10 $$$$