101949527 -OEChem-09042104543D 59 59 0 0 0 0 0 0 0999 V2000 -0.5138 0.0093 2.8275 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4465 -0.0851 -1.1945 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6830 2.0219 -0.8876 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2925 -2.0758 2.4868 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8303 3.1951 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 3.3512 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7397 2.0381 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5933 2.1459 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0458 1.9653 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6614 2.2759 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 0.7875 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5495 1.0781 0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 0.0396 1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 1.0842 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2018 -0.5187 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4895 -0.0828 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 -1.1252 1.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 -1.1073 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9390 -1.3969 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 -2.7054 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6465 0.5074 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7513 -2.5671 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6658 0.4837 -1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8729 -2.8466 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3861 -2.7072 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1806 -1.7274 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 -2.0375 -2.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 3.0815 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3943 4.1324 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0086 4.2510 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 3.5146 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9676 2.1368 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1864 1.1023 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 2.0190 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1216 1.2327 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 1.8748 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6102 2.8958 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 2.4563 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2144 3.1807 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1845 0.9193 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8411 0.7801 -0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9123 -0.7580 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0496 -1.9645 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2243 -1.1595 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 -3.4332 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4967 -3.1082 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6245 -0.8288 3.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4715 1.5470 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0471 -0.0465 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 -2.2249 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2924 1.0284 -2.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8589 -0.5442 -2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6090 0.9353 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2392 -3.2028 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1288 -2.3730 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 -3.6968 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 -0.7010 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 -1.2791 -3.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -3.0427 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 47 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 14 2 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 15 19 2 0 0 0 0 15 42 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 M END > 101949527 > 1.2 > 1 254 144 73 4 215 162 253 132 248 209 143 192 145 170 161 95 225 75 172 214 208 231 226 168 166 188 122 196 142 14 111 244 54 92 44 154 237 158 106 185 141 169 213 186 60 245 139 241 232 180 176 127 224 140 181 221 17 203 211 156 42 202 190 126 55 183 104 119 29 171 93 68 247 219 153 69 204 96 9 84 205 206 94 34 85 252 74 218 133 135 64 182 100 107 223 131 49 48 207 79 81 70 78 137 233 175 179 37 62 123 242 43 18 210 11 147 89 23 163 230 41 71 50 229 108 217 61 115 21 251 15 228 198 160 24 256 20 97 2 13 124 167 165 257 155 138 88 3 109 103 116 240 31 66 212 220 19 148 52 118 77 56 87 201 47 22 178 249 82 63 157 200 177 72 227 76 194 40 255 243 150 173 58 98 134 57 110 7 105 234 199 191 33 197 239 128 101 38 67 39 195 258 189 59 193 46 86 32 236 246 53 91 6 151 16 250 65 164 30 117 235 238 146 90 120 26 125 99 27 12 35 149 159 8 114 113 174 130 129 28 10 112 25 152 216 102 51 121 83 184 45 36 5 80 187 222 136 > 30 1 -0.53 10 0.14 11 0.14 12 -0.12 13 0.09 14 0.54 15 -0.29 16 0.09 17 0.54 18 -0.14 19 -0.29 2 -0.36 20 0.28 21 0.28 22 -0.29 24 -0.29 25 0.28 26 -0.29 27 -0.3 3 -0.57 4 -0.57 42 0.15 43 0.15 44 0.15 47 0.45 50 0.15 54 0.15 57 0.15 58 0.15 59 0.15 > 14 > 6 1 1 donor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 6 12 13 14 16 17 18 rings > 27 > 0 > 0 > 2 > 0 > 0 > 1 > 17 > 0613A05700000001 > 28.7942 > 30.451 > 107951 10 17677325143013208811 11513181 2 17629215818666996998 12838862 33 18339909507740122348 13583140 156 18262246611375150702 1361 2 18411695470158948176 14117953 113 17766560149429694388 14747281 78 17389081367133902357 14840074 17 18131639971238696066 15406563 42 16371864018256378380 17492 54 18130782356896807239 20554085 129 16588297251408080015 23419403 2 18189642521967852915 23559900 14 18115588287090602592 3298306 158 18336546126543546120 4098825 35 18336821997495427325 463206 1 18200868590656785516 5895379 119 7961371269512079492 59682541 52 18337377288962841229 6287921 2 16986054301165476678 > 532.17 12.48 4.08 1.97 0.07 0.4 -0.68 1.38 5.37 -4.57 0.45 2.36 -0.81 -0.11 > 1053.189 > 314.2 > 2 5 10 $$$$