6889118 -OEChem-05092410173D 47 50 0 0 0 0 0 0 0999 V2000 -3.5503 -0.0976 -1.2267 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1907 -1.3391 -0.8075 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1002 -1.0488 0.3906 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 0.0641 -0.3184 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 0.6711 -0.5216 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0940 -1.4783 0.5876 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 0.2050 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6136 1.1284 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 0.3788 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7578 -0.9500 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9685 0.5883 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9077 2.5023 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8233 -2.2991 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2364 1.9564 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2234 2.9004 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 0.8843 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5458 -0.3197 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7991 0.2176 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7713 0.3848 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3499 -2.7220 -0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2392 1.4298 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2088 1.5899 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5790 -0.4907 1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4441 2.1133 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 0.7292 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1797 -0.1118 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1159 -1.6847 1.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8774 -2.1311 1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7821 -3.0710 -1.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1545 -1.8363 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7655 -0.1375 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 3.2518 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6240 -2.1873 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1323 -3.0521 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2515 2.2880 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4561 3.9588 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 1.9810 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2049 1.8481 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5986 2.1246 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5520 -0.1155 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7887 3.0485 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5754 1.3295 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2566 1.3943 -1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 1.6855 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7058 -2.2453 2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4637 -3.0582 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1655 -3.3800 -2.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 26 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 16 2 0 0 0 0 5 26 1 0 0 0 0 5 44 1 0 0 0 0 6 17 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 22 2 0 0 0 0 20 29 3 0 0 0 0 21 24 2 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 27 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 6889118 > 1 > 1 150 215 189 116 158 16 56 145 63 76 178 121 48 68 104 250 154 78 98 192 67 210 52 131 221 253 225 240 102 183 224 256 247 132 105 118 259 75 245 179 176 8 136 59 26 241 111 205 115 124 65 255 139 171 88 95 155 74 2 3 137 200 72 66 204 147 228 177 32 226 41 152 167 35 156 194 251 141 143 249 203 39 40 84 50 117 237 134 198 107 213 146 218 214 236 208 173 187 159 122 144 174 186 11 58 219 254 14 108 191 36 4 222 44 164 18 61 239 49 220 243 46 153 62 196 70 169 80 211 96 209 188 53 6 138 193 7 206 71 10 170 172 85 242 217 27 110 47 90 9 197 13 87 130 54 81 212 248 223 112 252 31 166 101 231 184 15 135 77 30 185 24 114 199 230 168 180 123 69 161 142 113 91 120 25 165 201 119 129 17 42 232 157 227 106 127 38 97 133 86 151 216 140 128 175 45 60 233 34 207 79 37 163 125 73 244 92 181 234 235 126 19 149 28 258 83 238 43 160 21 246 5 257 64 229 51 202 82 89 33 148 100 12 162 20 190 22 55 93 29 195 94 182 57 99 109 23 103 > 41 1 -0.36 10 -0.3 11 -0.15 12 -0.15 13 0.46 14 -0.15 15 -0.15 16 0.48 17 0.31 19 0.08 2 -0.57 20 -0.2 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.34 26 0.57 27 -0.15 28 0.16 29 -0.18 3 0.05 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 37 0.06 38 0.15 39 0.15 4 -0.51 40 0.15 41 0.15 44 0.37 45 0.15 46 0.15 47 0.18 5 -0.37 6 -0.62 7 -0.15 9 -0.09 > 7 > 11 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 cation 1 4 acceptor 1 5 donor 1 6 acceptor 5 3 7 8 9 10 rings 6 17 18 19 21 22 24 rings 6 6 17 18 23 27 28 rings 6 7 8 11 12 14 15 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 00691E9E00000001 > 72.5594 > 55.961 > 10 15 18411701015299473869 11761917 87 18058182626275315854 13008946 62 17832159577930110748 13533116 47 17988917856664926482 14344974 204 18115597088096076547 14347424 109 18202279183135559746 14933364 13 18335416867982990013 15183329 4 15913324706319942537 15348495 7 18334574685389595105 15352257 5 18040999514322071651 15419008 91 18041543798131568093 15510794 2 18334573533969062127 1577012 14 17203324528758429741 17093844 174 17822285791708065077 17780758 139 17967248711896789205 21130935 74 18333731312499870595 21136928 126 15314353231708923136 21814621 53 18408600349179944233 2303208 19 18259985959317247022 23081809 10 17274812575704585164 2747138 104 17967537865378369165 335507 130 18188211017140249102 3383291 50 17023190483041081003 397830 11 18335421296262759095 4073 2 18188205511446025090 4938544 92 17095792232503501341 504843 32 17417524834816294127 5104073 3 18260258625326674217 54076057 127 18343305894847076130 68570916 9 17750237074328386109 9831232 110 17968378944724442454 9953998 17 18113899369444044761 > 565.14 29.31 2.99 1.42 10.86 0.7 -0.04 1.64 6.41 -5.48 -0.17 1.28 0.55 5.88 > 1242.098 > 303.7 > 2 5 10 $$$$