70702445 -OEChem-05042412253D 40 41 0 0 0 0 0 0 0999 V2000 0.2193 -0.0984 -0.4133 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6276 1.0701 1.6795 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3547 -2.1620 0.6616 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 0.6002 0.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8154 -0.1551 -0.3799 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.5131 0.9849 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5099 2.1938 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4754 -0.1599 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7863 -1.2301 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5385 -1.1592 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2744 3.3631 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5118 -2.2868 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9031 -2.2552 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 -1.2456 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5804 -0.0471 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2871 0.5394 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 -0.5866 -1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6807 0.5862 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3676 0.0468 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6609 -0.5396 -1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8206 0.0954 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2606 2.4458 1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0160 1.2207 -1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5387 0.6855 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4813 2.5058 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9613 1.9176 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 0.7044 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6181 -1.0769 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2608 4.2165 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8255 3.6797 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3189 3.0942 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 -3.1435 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4801 -3.0718 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7231 -1.0443 -2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2174 1.0458 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1818 -0.9641 -2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3071 -0.3480 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 2.7195 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5818 2.6123 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1504 3.0749 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 14 2 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 2 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M CHG 1 5 1 M END > 70702445 > 0.8 > 1 184 173 244 123 227 69 183 214 91 84 46 174 37 197 54 230 128 101 154 134 232 203 206 42 221 142 220 105 207 200 47 236 171 10 165 245 59 205 234 204 208 187 126 237 195 33 108 246 19 104 36 185 51 109 196 181 50 93 88 38 190 133 149 8 210 169 95 85 201 217 129 110 24 150 116 75 121 147 76 78 122 241 87 172 21 199 31 145 15 57 89 2 144 226 158 215 194 26 188 178 198 224 156 64 222 192 209 48 161 155 112 127 99 6 212 223 98 28 216 242 22 243 17 157 131 191 225 86 167 83 162 136 23 239 179 13 94 114 3 202 113 233 148 72 146 4 77 141 66 68 135 117 235 137 229 151 168 140 120 180 7 152 125 228 53 160 27 25 92 170 5 166 153 73 60 163 39 43 231 80 189 177 61 211 71 186 81 143 100 193 119 213 90 118 67 29 20 111 164 16 238 106 124 12 63 218 58 132 138 32 219 97 175 55 130 18 240 74 102 159 103 79 56 9 115 52 45 70 62 35 182 11 82 107 176 96 44 139 30 65 49 14 40 34 41 > 28 1 -0.23 10 0.21 12 -0.15 13 -0.15 14 0.63 15 0.08 16 0.08 17 -0.15 18 -0.15 19 0.09 2 -0.36 20 -0.15 21 0.42 22 0.28 27 0.15 28 0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.06 4 -0.57 5 -0.21 6 0.49 8 0.21 9 0.09 > 7 > 6 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 15 16 17 18 19 20 rings 6 5 8 9 10 12 13 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0436D56D00000001 > 74.1509 > 30.447 > 10646746 165 18408882957943286671 11545043 162 18335984271753966579 11796584 16 18335704919267053634 12107183 9 17825656760260032602 12236239 1 16732699489106761134 12390115 104 18338245847836324905 12403259 415 18271523190730647281 12596602 18 16226337035548657819 12616971 3 16153716422568885102 13073987 5 18260548917876829930 13134695 92 16845577551726666536 13402501 40 18272929414610931373 13583140 156 18202002174324087199 14251757 17 18272933825642000001 14251764 75 17692536611775972065 14466204 15 18407757027977025888 14573314 32 18411985758403548614 14931854 50 17985819342620151517 15238133 3 18265600009870024936 15806764 133 18200889451692867241 17349148 13 14620799309677154319 17357779 13 17632301159415254296 17844677 252 18262244433531287068 18186145 218 18131073761811474107 18608769 82 18409173229883301891 18769570 83 18186519891322462004 200 152 15985110712316805786 20645477 70 17346610642323362078 21033648 144 17273406390822475496 21033648 29 18130495413988606256 21279426 13 18269278971666342086 22122407 14 15213018246162197063 221357 26 18130784577626747817 22289505 5 17988921137545570316 23402539 116 18334010622939339742 23536379 177 17894910754904023330 23559900 14 18337387252811914897 23569914 152 16622098222736100012 46194498 28 17845653775966264437 508706 21 18410283723405376085 5104073 3 17895196550164446171 5283173 99 18411138043592096064 7226269 152 18341333314398254736 7471813 234 14692572126182789090 7495541 125 18126857220533876882 7808743 9 18187364286235178957 > 424.29 13.09 2.71 1.27 4.96 1.24 0.04 5.16 -2.42 -5.29 0.64 0.8 0.3 1.98 > 897.974 > 237.2 > 2 5 10 $$$$