69315062 -OEChem-04262401123D 53 55 0 0 0 0 0 0 0999 V2000 -4.7986 0.4499 2.2252 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4844 1.8873 -1.9577 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8658 -1.0468 0.9565 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0828 -2.9191 0.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2968 1.6774 0.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7286 -1.4593 0.1229 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 0.1266 0.2402 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1529 2.3794 0.9941 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2412 0.7161 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8342 0.2522 -1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3021 -0.4501 0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6134 1.4015 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6899 -2.4448 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 -0.1526 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 1.3811 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 1.3648 -2.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3328 0.8027 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 -1.8060 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 -3.6206 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 -2.9085 -1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0722 0.4868 1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5319 -0.7386 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 2.0569 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7654 -0.3174 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7396 0.4372 0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7097 -0.3271 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6582 1.1818 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6285 0.4173 -1.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6028 1.1717 -1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9064 -0.3229 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5949 -0.4546 -1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5861 2.6217 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4378 -1.1156 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1707 -1.0841 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4117 -0.0924 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5881 2.3346 -0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9645 1.6673 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 0.7444 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6936 -2.0208 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6783 1.8582 -2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3931 0.9424 -3.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9844 2.1208 -2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5939 -4.2933 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9997 -3.2738 1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 -4.2208 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1024 -3.5453 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 -2.0533 -2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 -3.4912 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 1.2681 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2298 2.8657 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9635 -0.9171 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4165 1.7692 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5869 0.4083 -2.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 29 1 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 18 2 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 32 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 15 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 23 2 0 0 0 0 18 22 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 M END > 69315062 > 0.8 > 1 79 224 55 177 138 161 186 88 78 252 10 131 273 231 192 269 266 150 254 44 236 223 173 139 255 233 159 134 91 21 246 98 103 230 235 72 249 268 64 263 13 111 213 51 184 36 259 108 29 174 195 208 210 19 65 253 274 38 225 221 154 239 143 54 201 234 229 172 251 237 211 158 145 30 216 222 247 121 187 244 242 141 15 156 87 63 48 227 4 107 215 45 199 94 168 262 180 104 28 206 137 12 175 152 116 49 22 97 257 132 232 37 265 205 93 183 166 271 260 217 198 226 62 245 58 240 267 130 17 43 109 191 209 9 202 243 220 119 96 11 128 189 270 179 123 66 190 52 84 248 124 157 144 146 16 74 120 185 261 250 70 275 113 163 238 214 18 114 101 68 80 218 76 147 46 89 256 151 219 25 56 228 102 272 136 148 153 31 26 203 40 117 194 160 34 86 110 35 73 27 83 169 71 122 133 165 125 6 14 115 32 196 182 171 129 3 197 8 140 149 5 241 167 47 112 42 39 200 69 99 106 23 155 59 57 126 193 212 7 181 60 100 67 61 178 41 258 85 75 170 188 20 164 92 135 142 81 162 82 50 105 2 24 176 127 77 95 90 204 207 264 33 118 53 > 29 1 -0.19 13 0.3 14 0.43 15 0.72 17 0.03 18 0.62 2 -0.19 21 -0.18 22 0.09 23 0.16 24 0.08 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.16 32 0.4 4 -0.57 49 0.15 5 -0.87 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.48 7 -0.62 8 -0.62 9 0.37 > 6 > 10 1 16 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 3 13 19 20 hydrophobe 3 9 11 12 hydrophobe 4 5 7 8 15 cation 6 24 25 26 27 28 29 rings 6 6 14 17 18 21 22 rings 6 7 8 14 15 17 23 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0421A9F600000001 > 93.4138 > 50.78 > 105312 117 18334574689299466743 10693767 8 17632293428585067270 10906281 52 18341907267930950282 11578080 2 17895199870258704327 11796584 16 13686032959568069141 12403259 415 18338514269737542897 12422481 6 17240482511423902062 12596602 18 14996286937452603701 12788726 201 16988288552185577721 12838862 33 18342725331375296552 13257819 101 17894901928034054647 14790565 3 18341907302554997936 14950920 106 8141507094923573877 15183329 4 18131067138565734549 15475509 35 12679456465497595180 15840311 113 14706927337141636005 1601671 61 18408040727920940568 17980427 23 14634873059114144987 18608769 82 18337112380234354955 18681886 176 16128646479234333633 20612939 158 18341325575136101911 20715895 44 18260547810223140996 21033648 29 18114452461503438889 21279426 13 18341621412499430726 21521239 73 17346593092886049557 21709351 56 18341890852787542525 21859007 373 18263342803284091392 22393880 68 17988066907252353679 23559900 14 17916587699707992952 23569914 2 16230509758990511524 24771293 8 17489583494301607704 25147074 1 17844532106528225803 2838139 119 18186792608470264981 3298306 158 18412263951967319998 340366 18 18189058771045133956 38695281 34 17989210351721201718 4058900 60 18187371977993903723 439807 62 13614237105722925237 46194498 28 18125990578312527135 513532 50 16773500127962006162 59755656 215 18410570652415494309 6669772 16 11599132441388206846 > 550.6 14.57 2.97 1.8 4.77 2.73 -0.97 -9.74 -5.22 -1.78 -0.09 0.64 -0.49 0.54 > 1181.144 > 305.5 > 2 5 10 $$$$