651883 -OEChem-05112423133D 45 45 0 0 0 0 0 0 0999 V2000 -1.3639 1.0528 1.3960 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8618 2.5096 -1.3337 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3713 2.1162 0.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 -2.6004 -0.2666 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5429 -0.4389 -0.1598 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2753 -0.8556 0.5051 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3906 1.7441 -0.0322 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 1.3670 0.6249 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5922 -3.5600 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1124 -4.9359 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1809 -3.5803 1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5948 -3.1525 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4779 -1.2317 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 0.8470 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2028 0.4545 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4832 0.6166 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 3.1401 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9721 1.2877 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8925 1.0093 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6062 3.8523 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 0.3797 -2.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6931 -0.0214 1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -5.2360 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3425 -5.7074 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -4.9316 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 -2.7262 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0552 -3.6424 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4383 -4.4628 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 -2.8941 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 -3.9869 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 -2.3190 -0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 -2.8798 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4714 -0.4669 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 1.3507 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 3.2894 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 3.6015 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4065 3.4362 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9103 3.7512 -1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 4.9187 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3742 -0.3292 -2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3948 0.9763 -3.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 -0.1538 -2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7964 -0.9237 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1993 -0.2580 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 0.3724 1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 32 1 0 0 0 0 5 13 1 0 0 0 0 5 14 2 0 0 0 0 6 13 2 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 34 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 651883 > 0.8 > 4 238 197 56 111 236 253 167 202 250 209 145 233 93 176 240 255 105 228 164 17 249 244 66 103 223 211 226 123 3 152 181 71 140 199 194 35 239 132 172 186 208 204 67 130 198 242 157 34 201 192 75 115 65 120 222 178 13 248 147 69 234 112 153 189 38 33 175 101 241 47 191 40 91 8 215 151 196 29 46 163 188 256 7 100 195 237 63 183 133 146 216 49 252 113 23 203 159 166 139 245 27 36 126 19 155 224 214 148 106 122 210 98 15 104 39 150 246 251 58 156 54 254 72 107 218 212 182 193 162 79 42 10 158 229 12 135 160 1 131 55 108 125 25 68 207 20 184 144 213 62 200 2 85 84 221 128 161 173 97 149 73 78 77 51 142 83 165 169 26 24 99 116 86 134 127 247 43 37 143 168 82 230 52 28 21 92 50 102 121 48 220 80 90 185 171 57 64 109 94 225 141 174 110 187 180 18 45 235 177 61 9 96 205 119 74 206 60 6 232 117 95 124 76 30 114 227 31 70 217 88 89 137 154 87 231 136 32 219 179 129 170 5 44 11 59 16 190 14 53 41 22 243 81 138 118 > 20 1 -0.33 13 0.72 14 0.72 15 0.72 16 0.35 17 0.37 18 0.45 19 0.45 2 -0.57 21 0.06 22 0.06 3 -0.57 32 0.4 34 0.4 4 -0.87 5 -0.62 6 -0.62 7 -0.87 8 -0.62 9 0.37 > 8 > 9 1 16 anion 1 2 acceptor 1 3 acceptor 1 4 donor 1 7 donor 4 4 5 6 13 cation 4 5 7 8 14 cation 4 9 10 11 12 hydrophobe 6 5 6 8 13 14 15 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 45 > 0009F26B00000004 > 59.0986 > 45.714 > 10871710 139 16961843433121532972 11101153 10 16820804721931319924 11582403 64 16160117757522156356 12156800 1 17617132486045583495 12173636 292 18339922735432383085 12553582 1 17041486012307676115 12633257 1 17621891890273551683 12788726 201 17760352693373923994 138480 1 17979641138878875322 13911987 19 17976573566632419974 14787075 74 17986958638344510057 14955137 171 18193555571865940402 17539 30 17550104105558743318 18785283 64 18337111168251477362 20600515 1 16539912499230044850 20645477 70 18194679268570039307 21202864 24 17977675525526066152 2255824 54 18270120093650234522 23557571 272 17313679131405978317 23559900 14 18193274079635065729 238 59 17975662075402598655 283562 15 17399787693862461752 31174 14 18120940508136309399 4409770 3 17908139133420993874 458136 41 18412833477452101801 59755656 520 18267304412313665748 621550 34 18333453119126034893 6287921 2 18261686903985057189 6442390 28 18338807834830666661 68521 5 17403741537449149104 7399639 24 18260828198436546973 81228 2 17688011433545948154 8272917 22 18127137381588036257 9925002 15 17254574105943559405 > 419.96 6.81 5.89 1.41 2.81 8.21 0.51 -10.42 -1.21 1.4 0.53 -1.12 -0.2 0.13 > 829.668 > 253.3 > 2 5 10 $$$$