9825046 -OEChem-04262423183D 59 61 0 1 0 0 0 0 0999 V2000 -5.7996 2.4916 -3.2289 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 2.9674 -0.2907 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 -2.9747 -2.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 2.9296 1.9393 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1003 -3.0233 -0.9497 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7993 -0.3465 1.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 -2.3806 1.2761 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6876 2.9310 0.3964 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3681 1.6756 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3775 4.2017 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1251 0.4345 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0229 -0.3773 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2151 2.9346 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 5.4797 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 0.0998 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7991 -1.5235 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6775 -1.8582 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7798 -1.0465 -1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -2.3567 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0823 -3.1752 1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2144 -2.4237 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 -1.6605 2.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9790 -2.4889 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6235 -1.0273 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 -0.9622 2.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1836 -1.7907 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4252 -3.2380 -3.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0508 0.3672 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0512 1.1627 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3032 0.2892 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3041 1.8802 -1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5562 1.0068 -1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5567 1.8023 -2.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 2.9270 -0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4537 1.8327 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0496 1.4922 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4393 4.1808 0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3282 4.2317 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 -0.0757 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7733 5.4795 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3273 6.3498 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7251 5.6059 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8642 0.7263 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5041 -1.2416 -2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 -4.1000 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 -3.4683 2.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -1.8621 1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 2.9781 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0668 -1.6002 3.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 -3.0863 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1964 -0.3685 3.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7700 -1.8791 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1106 -4.1610 -3.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4231 -2.4508 -3.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4249 -3.4231 -2.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0737 1.2588 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0852 -0.3295 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5277 2.5033 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5312 0.9463 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 13 1 0 0 0 0 2 48 1 0 0 0 0 3 17 1 0 0 0 0 3 27 1 0 0 0 0 4 13 2 0 0 0 0 5 19 2 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 2 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 M END > 9825046 > 1.2 > 14 127 134 112 173 66 181 51 111 4 184 87 119 46 219 35 204 157 209 197 216 64 163 187 85 188 55 152 15 164 168 211 172 133 146 170 208 120 100 75 84 71 90 222 91 138 128 205 202 159 93 143 169 95 68 29 24 235 101 54 140 142 233 2 223 110 96 6 165 232 61 179 74 123 198 7 98 10 192 44 80 73 33 81 8 97 89 175 23 63 225 102 135 125 11 180 129 83 145 38 105 234 224 43 191 25 42 226 194 182 48 190 126 212 32 49 19 116 132 174 147 220 40 217 92 158 26 67 177 137 36 183 167 57 62 41 230 193 130 70 28 161 9 214 144 115 153 148 31 213 186 149 65 201 231 156 189 207 178 20 154 5 99 45 210 34 12 162 47 228 72 166 1 13 114 160 215 37 16 50 79 86 103 113 124 200 121 22 30 88 104 196 155 171 27 77 122 218 229 136 221 107 141 60 69 39 21 176 150 58 131 151 206 18 76 3 53 117 139 227 185 78 82 52 195 199 94 203 59 106 118 56 109 17 108 > 44 1 -0.19 11 -0.14 12 -0.15 13 0.66 15 -0.15 16 0.09 17 0.08 18 -0.15 19 0.54 2 -0.65 20 0.44 21 -0.14 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.28 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.19 39 0.15 4 -0.57 43 0.15 44 0.15 47 0.37 48 0.5 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.17 7 -0.73 8 0.06 9 0.14 > 11 > 11 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 2 4 13 anion 6 11 12 15 16 17 18 rings 6 21 22 23 24 25 26 rings 6 28 29 30 31 32 33 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0095EB160000000E > 99.09 > 55.89 > 10556698 54 18046041793464849453 10838868 217 18126549345026824848 11135926 11 18057622047317720656 11479125 193 18128525145239842405 12422481 6 18048026661330028896 133061 13 18117831325075844073 13402501 40 18333449845933460129 13751561 76 18339069412089065098 14040222 75 18261943056209111048 14347329 18 17313686865866930358 14739800 52 17676753294093551771 15082195 135 18059856207246974927 15530120 55 17703210902480407805 15629462 23 17476931151664911846 16067689 134 17693097358421791425 16067689 391 17549848597939559166 16067690 210 16515696579724325757 161222 619 18264762328144588268 16992828 155 16969704975551427604 18470217 77 17679874983630220067 19053607 189 16951125046139292389 21033648 144 17979364375834826914 21033648 29 18113624529052356346 21388113 180 18335697307972945705 21968339 14 18338513015554968098 2838139 119 18188195538585029443 3298306 158 18187637003847146737 3459 39 17095511886485867567 3525247 154 18334584495074515476 376196 1 18124598836988988578 3882209 13 17906164062993654970 4015057 19 18202008711348051635 4066623 53 18196651783735119074 437795 96 18262514926408977745 4403749 210 17622433266396288408 46194498 28 18270689786718810403 508706 21 18041845137626843211 54131252 526 15040725095490715201 550186 83 15719392789404027829 6086070 43 18410856534350865346 > 637.52 15.28 5.89 2.74 16.13 5.14 0.94 9.26 8.67 -8.53 0.02 1.6 -1.24 7.84 > 1363.483 > 354.9 > 2 5 10 $$$$