5283210 -OEChem-05072422333D 59 58 0 1 0 0 0 0 0999 V2000 0.3850 1.2741 1.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 0.8418 -1.3578 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 3.1707 0.4946 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9596 -2.4970 1.8344 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3916 -2.8812 -0.3358 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 2.3329 0.4259 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4125 2.0352 -0.6538 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0575 2.4294 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 1.9240 -0.1152 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4891 1.0230 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5302 1.1486 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0156 3.1345 0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9723 -0.4114 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1166 2.5642 1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8919 1.6055 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9208 -0.5353 -1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7594 0.5809 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9345 -0.4835 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3860 -1.9600 -1.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 -2.6351 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 -2.7679 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7153 -1.8542 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8113 -2.7664 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -2.5941 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0694 -2.6789 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6185 3.2625 0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3743 2.8591 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4037 1.4386 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 3.0327 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8646 1.1688 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9931 1.3896 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3604 1.6700 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 0.4828 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0358 0.7739 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 4.1705 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1025 -1.0603 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4779 -0.7783 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7640 3.1559 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9324 2.2947 -2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 -0.1579 -2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7990 0.0999 -1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 1.4886 2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 0.7846 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4408 0.5245 -2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0903 3.0664 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9726 -0.4337 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3242 -0.2991 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0592 -1.9894 -2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5350 -2.6161 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9230 -2.3586 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 -1.6883 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 -3.4288 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -2.0152 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -3.7476 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3821 -2.1396 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 -3.7196 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 -1.6151 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4691 -3.3772 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8866 -2.5417 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 42 1 0 0 0 0 2 7 1 0 0 0 0 2 43 1 0 0 0 0 3 9 1 0 0 0 0 3 45 1 0 0 0 0 4 25 1 0 0 0 0 4 59 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 24 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 5283210 > 1.4 > 1 200 67 225 46 123 12 161 100 20 18 29 122 230 214 4 187 185 143 41 220 128 102 171 22 201 101 152 178 153 80 190 182 124 96 116 155 168 10 129 81 85 151 6 53 50 108 57 36 216 19 165 45 3 204 68 210 150 164 106 114 93 48 136 195 160 30 84 24 72 16 141 215 39 193 156 137 219 139 37 174 14 88 163 25 134 26 130 175 76 77 146 226 7 44 52 17 213 209 186 184 223 54 125 73 166 167 197 113 176 38 90 51 23 107 92 82 189 21 228 169 70 133 40 121 118 231 159 157 127 13 232 71 224 234 162 149 61 233 199 196 142 208 8 2 147 206 202 205 222 173 55 115 63 135 66 140 144 117 103 191 9 180 119 95 203 198 35 64 110 105 109 126 212 98 49 154 89 42 177 83 221 170 79 131 158 47 91 112 87 207 120 69 211 99 188 179 86 97 218 227 59 15 138 27 181 11 229 28 74 75 145 132 104 33 194 78 217 56 65 172 58 31 148 94 5 60 183 34 32 43 62 111 192 > 30 1 -0.68 11 0.14 12 -0.29 14 -0.29 15 -0.29 17 -0.29 18 0.28 2 -0.68 20 0.14 22 -0.29 23 -0.29 24 0.06 25 0.66 3 -0.68 35 0.15 38 0.15 39 0.15 4 -0.65 42 0.4 43 0.4 44 0.15 45 0.4 5 -0.57 55 0.15 56 0.15 59 0.5 6 0.28 7 0.28 8 0.14 9 0.42 > 15 > 12 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 20 21 23 24 hydrophobe 5 10 11 13 14 16 hydrophobe > 25 > 2 > 1 > 3 > 0 > 0 > 1 > 1 > 00509D8A00000001 > 20.8484 > 60.96 > 1100329 8 18263937540484824194 11513181 2 18056488244096079406 12596602 18 17560519500389713200 12645989 146 18052824641878791782 14117953 113 16966886338690341542 14681490 219 18411692206353062223 14784336 7 18272366494922728633 14931854 50 18409169896076330534 17093844 170 18336543945248701608 17138139 8 18342737424842600288 19930381 70 17541672612542369218 20028762 73 18270960133725407814 338550 245 18262250915027346444 45266715 3 17982711254906870753 463206 1 18337685117484398512 > 485.14 12.51 5.01 1.54 9.78 0.65 -0.1 4.08 -7.11 -0.88 1.3 1.42 0.47 -2.3 > 919.651 > 296.9 > 2 5 10 $$$$