5280589 -OEChem-12282219263D 50 52 0 1 0 0 0 0 0999 V2000 1.3646 0.1613 0.7324 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -1.9037 -0.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 1.9326 -1.4618 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 3.2346 0.9164 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2795 -0.9955 -1.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 1.3704 2.8334 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8991 -1.6577 -0.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6001 1.0226 -1.7463 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 -0.5382 0.8216 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 2.7897 -1.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3214 1.7676 0.2985 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8029 1.2314 -0.3443 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7280 2.1156 0.2883 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2172 -0.0997 -0.8158 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9239 1.3327 1.3290 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3620 -0.7479 0.2728 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7707 2.1587 1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 -2.5640 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 -3.7760 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 -3.8845 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 -4.8156 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0734 -2.8964 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6963 -0.5386 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 0.6378 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2989 1.7517 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 2.3187 -2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4547 0.5924 0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6305 1.0697 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 2.5009 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 0.0522 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5624 1.0269 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9919 -1.0720 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 2.4466 1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 3.0625 2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0126 1.3509 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8689 3.6973 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8762 -1.8350 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 -1.8752 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 -2.9083 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 0.5740 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 -4.7882 -0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8761 -4.4087 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9008 -5.1582 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7275 -5.6906 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9813 -2.7508 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0743 -3.3001 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 -1.5916 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 0.4587 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 2.8576 -2.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2593 0.5466 1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 35 1 0 0 0 0 4 13 1 0 0 0 0 4 36 1 0 0 0 0 5 14 1 0 0 0 0 5 37 1 0 0 0 0 6 17 1 0 0 0 0 6 40 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 47 1 0 0 0 0 8 24 1 0 0 0 0 8 26 1 0 0 0 0 8 48 1 0 0 0 0 9 23 2 0 0 0 0 9 27 1 0 0 0 0 10 25 1 0 0 0 0 10 26 2 0 0 0 0 11 25 1 0 0 0 0 11 27 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 5280589 > 1.2 > 1 16 272 154 113 85 158 75 212 168 171 104 255 10 217 9 122 226 245 162 247 118 241 143 248 185 116 76 6 174 107 149 183 138 46 200 139 194 147 176 142 112 178 213 150 188 29 270 164 133 124 88 170 8 131 31 60 86 32 19 20 165 91 37 144 22 224 127 206 222 249 102 63 7 195 136 103 141 90 123 153 56 15 177 59 152 244 220 64 79 53 265 4 211 275 77 236 111 13 184 229 69 52 62 227 208 98 273 117 181 28 58 92 238 201 157 232 187 253 256 74 27 5 172 175 246 191 145 260 67 35 161 50 21 186 110 100 252 47 146 259 125 30 23 48 95 2 179 24 199 214 254 57 40 216 93 36 99 166 203 262 73 159 87 189 106 119 130 80 192 234 17 14 65 190 205 167 70 26 151 61 109 266 121 84 271 89 18 11 242 237 96 196 197 160 108 148 163 261 202 71 42 210 137 230 239 182 263 33 243 3 155 268 94 38 49 81 274 180 251 135 258 25 12 269 264 231 173 54 219 240 105 267 128 39 228 221 198 233 193 97 68 78 257 83 101 45 82 115 66 126 129 51 225 235 134 41 204 34 209 218 72 132 156 120 140 207 114 223 55 44 215 169 250 43 > 36 1 -0.56 10 -0.57 11 -0.57 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.42 19 -0.28 2 -0.56 20 -0.29 21 0.14 22 0.51 23 0.41 24 -0.15 25 0.48 26 0.04 27 0.47 3 -0.68 35 0.4 36 0.4 37 0.4 4 -0.68 40 0.4 41 0.15 47 0.4 48 0.27 49 0.15 5 -0.68 50 0.15 6 -0.68 7 -0.87 8 0.03 9 -0.62 > 8.2 > 19 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 1 8 donor 3 7 9 23 cation 3 8 10 26 cation 3 9 11 27 cation 5 8 10 24 25 26 rings 6 1 12 13 14 15 16 rings 6 9 11 23 24 25 27 rings > 27 > 5 > 0 > 1 > 0 > 0 > 1 > 8 > 0050934D00000001 > 59.1305 > 96.726 > 10006869 2 18262508334067280267 10064457 181 18340210807267538824 10165383 225 18410584980568656193 10498660 4 18116699914852080767 11014199 57 17112703042596280554 12156800 1 16401763058908337417 128993 33 18270104820699264941 14251757 17 18271814570339597474 151778 21 18337111146818845257 15210252 30 17036689951039692318 17921350 177 16809517774924090444 19930381 70 18266455413290446537 23536364 44 17836948702102373638 23559900 14 17755576049990922917 238 59 18049688907592707487 35225 105 17542458002582794278 3524813 1 18410579482989489763 5252454 2 18411420609379203843 6287921 2 18047197628560566981 7226269 152 18201146677695798674 7808743 9 18189905395008785236 81228 2 17759511566583308843 > 495.53 7.71 5.4 1.7 0.49 6.4 0.35 -5.4 -1.26 -1.1 -0.36 0.04 -1.57 1.37 > 1042.229 > 273.5 > 2 5 10 $$$$