54657220 -OEChem-03282406333D 65 68 0 1 0 0 0 0 0999 V2000 -1.2491 2.4022 -2.0695 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 1.0367 0.1054 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 -0.6288 -2.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6573 -3.0886 0.4624 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 4.4459 -0.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3774 -2.7068 -0.4402 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -0.8703 -0.0182 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 3.1597 1.2002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4118 -3.0556 0.8067 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 0.5786 0.1702 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6831 1.2161 -0.5694 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8527 0.9400 1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4767 0.7499 2.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 1.4400 1.4720 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5280 0.7873 -2.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3922 2.9607 1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3056 -1.9605 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6093 -1.1954 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8964 -1.8402 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 3.6164 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5484 -1.2336 -1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 -2.4654 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 -1.2484 -1.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 -2.4606 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 -1.8572 -1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1963 3.6192 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 2.4887 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7885 -3.1442 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6354 1.8827 -1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 2.0467 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5166 -3.8774 1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4021 0.8347 -1.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8873 0.9987 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5282 0.3925 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0142 -3.9633 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 1.0836 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 2.2997 -0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 0.3600 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1455 1.9917 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 -0.3242 2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4753 1.1142 3.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 1.0565 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6251 1.2257 -2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 1.1746 -2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3374 3.3942 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 3.2503 2.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1140 -0.5797 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7787 -2.2462 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0316 -0.9979 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 -2.9530 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0414 -0.7854 -2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 2.5276 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7578 -1.8294 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0067 4.3899 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7571 4.1167 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0864 -3.4736 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4138 2.5054 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 -4.8872 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 -3.3536 2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1360 0.3521 -2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7633 0.6533 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1255 -0.4232 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2376 -4.4994 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4988 -4.4930 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4581 -2.9649 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 17 2 0 0 0 0 5 20 2 0 0 0 0 6 28 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 8 52 1 0 0 0 0 9 24 1 0 0 0 0 9 28 1 0 0 0 0 9 56 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 30 57 1 0 0 0 0 31 35 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > 54657220 > 1 > 25 142 15 103 205 94 235 202 229 86 177 65 105 1 165 192 89 124 171 113 259 45 134 151 216 256 128 210 17 83 22 225 119 78 201 102 241 109 20 195 150 207 167 84 178 174 240 190 153 159 145 34 214 69 223 234 258 215 42 56 114 143 73 249 95 213 9 72 14 130 76 222 199 146 230 125 118 55 220 236 179 186 152 157 155 176 35 160 237 253 93 71 107 2 58 98 131 33 147 232 82 197 129 13 85 136 10 11 231 196 99 92 75 175 70 244 182 141 212 228 250 187 123 91 198 243 115 181 108 164 156 36 233 29 51 121 238 67 79 106 117 88 111 255 185 158 206 139 163 63 138 133 219 148 257 239 221 173 218 188 132 74 43 189 97 6 16 61 64 68 48 168 28 172 183 248 209 144 194 251 254 8 112 203 116 224 211 40 31 208 19 193 37 104 154 191 161 204 217 180 7 166 184 200 57 46 100 18 170 26 135 44 242 96 62 3 127 169 77 47 49 246 122 60 23 162 80 137 59 66 101 110 30 227 226 50 245 120 87 39 81 126 252 52 90 27 38 140 53 32 4 149 247 24 41 12 21 54 5 > 41 1 -0.18 10 0.3 11 0.28 14 0.28 15 0.28 16 0.06 17 0.54 18 0.3 19 0.09 2 -0.56 20 0.57 21 0.08 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 0.44 27 -0.14 28 0.57 29 0.18 3 -0.36 30 -0.15 31 0.06 32 -0.15 33 -0.15 34 -0.15 4 -0.57 5 -0.57 50 0.15 51 0.15 52 0.37 53 0.15 56 0.37 57 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 7 -0.66 8 -0.73 9 -0.55 > 9.4 > 11 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 6 19 21 22 23 24 25 rings 6 2 10 11 12 13 14 rings 6 27 29 30 32 33 34 rings > 35 > 3 > 0 > 0 > 0 > 0 > 1 > 6 > 034200C400000019 > 114.5414 > 55.823 > 10032420 55 18054208947933237592 10119406 146 17910401581145077702 108634 29 18271813363206224758 11828532 37 17972037205042371243 12156800 1 18191319375325433268 12293681 4 18341896225485992958 12422481 6 18195540418377466971 13122387 1 16181294021119569353 13402501 40 18343297055192542249 14725015 67 18124024629789069129 17909252 39 16769868260593009262 19319366 153 17690283708075472545 20691752 17 18197198283394318357 20764821 26 18339647849098553985 21033648 29 17971170557075198068 3052486 1 18187930633011566655 35225 105 18047996874966342029 392239 28 18197778804353924521 463206 1 18341333288676027745 469060 322 17971208147145618611 5081480 168 16628311854828208652 508706 21 18336255804340355199 > 677.86 9.2 5.86 2.03 1.6 0.38 -0.37 4.04 1.43 5.4 2.47 -0.25 -0.31 2.27 > 1437.888 > 374 > 2 5 10 $$$$