53374958 -OEChem-10091915293D 53 56 0 0 0 0 0 0 0999 V2000 0.7513 -3.1297 1.3069 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 0.2174 -1.9008 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1405 1.6252 1.4516 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9093 1.6488 1.5967 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4669 -0.9722 -0.7964 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3279 -1.4448 -0.2899 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 -0.8954 -0.6688 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2772 -1.8783 0.2436 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6213 2.6842 0.7167 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5865 -2.0514 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1077 -2.3023 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 -0.6257 -1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -3.3133 -0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -1.6203 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6210 -0.3532 -1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1029 -1.4064 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1334 0.8157 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9087 -0.5751 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9995 -2.1864 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3918 -0.2880 -1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2977 0.6883 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 2.0288 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0131 0.7088 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7738 1.7739 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 3.1143 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7714 0.4542 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9521 2.1122 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0853 2.9870 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2402 -0.7738 1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2642 2.9574 -1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2511 -3.1705 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6682 -3.6116 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1399 -4.1546 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3911 -1.5661 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1439 -2.3434 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9537 -0.6495 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 -1.1028 -1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3271 0.0017 -2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7014 0.2013 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7931 -2.9686 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1456 0.1905 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1010 -1.0945 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8527 -0.2463 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 2.1489 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3857 4.0592 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 3.8403 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5272 -1.0931 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2100 -0.6156 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3579 -1.5885 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7056 2.8212 -2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3314 4.0208 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2025 2.6961 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0914 2.4953 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 9 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 53 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 19 2 0 0 0 0 9 27 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 25 28 1 0 0 0 0 25 45 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 53374958 > 1 > 1 208 108 81 205 224 133 74 249 236 219 233 244 59 167 250 240 95 235 215 239 139 114 36 199 229 106 140 181 254 234 174 259 168 147 166 118 248 109 49 245 206 191 110 251 90 80 98 180 115 178 60 257 151 55 247 121 231 172 100 218 104 222 69 79 242 213 220 76 107 246 129 146 46 207 61 188 75 193 186 128 157 238 43 226 122 227 261 120 255 137 179 158 47 132 210 113 204 29 48 223 260 258 91 134 217 42 62 138 131 70 148 252 143 185 159 103 56 83 221 187 212 126 41 38 84 77 136 211 88 228 156 241 253 58 160 225 31 177 197 209 57 150 93 119 125 130 23 175 72 25 216 164 101 145 230 21 89 22 165 173 26 237 105 28 13 135 182 153 256 171 27 190 243 141 196 200 176 66 194 33 96 124 78 262 117 142 16 5 170 45 203 34 198 65 50 169 9 149 53 123 195 189 6 202 37 3 102 85 127 152 97 52 99 8 232 2 154 35 68 40 155 112 163 39 14 192 183 111 87 201 67 82 7 214 24 184 116 15 63 54 94 17 12 144 86 92 11 161 51 44 162 10 30 32 4 64 73 18 71 19 20 > 35 1 -0.57 10 0.36 11 0.57 12 0.69 15 0.44 16 0.06 17 -0.14 18 -0.3 19 0.14 2 -0.57 20 0.44 21 -0.15 22 -0.15 23 -0.18 24 0.08 25 -0.15 26 -0.04 27 0.11 28 -0.15 29 0.18 3 -0.02 30 0.18 39 0.15 4 -0.53 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.66 53 0.45 6 -0.18 7 0.31 8 -0.71 9 -0.41 > 5.6 > 10 1 1 acceptor 1 2 acceptor 1 4 donor 1 8 acceptor 1 9 acceptor 3 10 13 14 hydrophobe 5 3 9 23 26 27 rings 5 5 6 10 11 12 rings 5 7 8 16 18 19 rings 6 17 21 22 24 25 28 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032E6FEE00000001 > 58.3133 > 50.748 > 11070050 100 17312822654238432442 11135609 201 18341326807548934819 11399510 152 17461181876369059505 11456790 92 18188482490161735074 11828422 8 17631148927812974450 12107183 9 18189035638915156704 12422481 6 17458333135523376972 12633257 1 16081374110569263166 12788726 201 17417256416439747689 12925494 130 17899978236572756205 13782708 43 12612753518693118137 14251764 30 8502112754937691288 14466204 15 18337666524782282268 14739800 52 18412816980313964936 14849402 71 18260552212796714780 14904525 67 17631746954648654065 15419008 145 18261380127762447512 15475509 84 17900813847812452756 16760501 71 18409732867689242937 19377110 9 18261109708041969435 19438510 23 18272652363260001906 20691028 202 18200316512052249945 20715895 44 18343020025860424040 21033648 144 18335412461868622167 21033648 29 18265059201126914462 21307412 95 8789518483961111776 21452121 103 18408880742209972334 21774942 28 17775570823603420424 23559900 14 18201162027307930798 25122255 55 7997973470651264377 2838139 119 18059569256455629940 3459 39 18340471344310356416 3680242 22 18334008376782265504 437795 96 17896590705424324341 5104073 3 18186238420535126651 5372103 7 15338258212892838944 5385378 56 18408037408465323114 57724786 102 18201158750210505543 7970288 3 8574716797031667040 79837 15 17896605174562014827 > 569 16.85 4 1.46 9.08 0.56 -0.05 13.99 -6.28 -2.18 -0.67 0.15 0.11 1.09 > 1236.975 > 316.5 > 2 5 10 $$$$