53481368 -OEChem-09042100223D 58 59 0 1 0 0 0 0 0999 V2000 -3.2700 0.6549 -2.9338 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 2.4412 1.5315 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 3.2211 0.7109 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 -1.9461 -2.7861 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 -3.3909 2.4504 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0014 -1.7625 2.7506 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 1.2069 -1.6600 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9625 1.4362 -0.1142 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3268 -0.2285 -1.8065 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4639 1.5623 -1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 1.4220 -0.0064 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8445 1.9255 1.4173 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3049 2.6442 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 3.0533 1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7012 -0.6460 -1.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1612 0.0714 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8890 -0.9371 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 -0.1791 -1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0011 -2.0776 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6603 -1.5384 -1.4643 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1926 -1.5496 -1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2243 -2.3623 2.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 -1.0391 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2557 -0.9745 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7937 -0.5326 1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3138 -0.4747 1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5897 1.9214 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3915 0.5576 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 -1.0158 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 0.9100 -2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3254 2.5855 -1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 2.1456 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7051 1.1325 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4879 3.1060 2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2263 4.0238 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9617 -1.5422 -2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4264 0.1255 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -0.7437 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6746 -0.0283 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9422 -1.1840 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 2.8063 2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4059 0.6304 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9439 -1.8217 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2194 -2.9915 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2560 -2.2830 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -0.9421 -2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5552 -2.5693 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3591 -1.6924 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 -0.0346 0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6146 -0.2850 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 -1.9632 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 -1.9845 -2.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3937 0.4559 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4562 -1.2289 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5879 -3.5826 3.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7443 -1.4566 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6809 0.2378 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6786 -0.1571 2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 41 1 0 0 0 0 3 13 2 0 0 0 0 4 20 1 0 0 0 0 4 52 1 0 0 0 0 5 22 1 0 0 0 0 5 55 1 0 0 0 0 6 22 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 M END > 53481368 > 1.2 > 1 73 99 198 2 55 33 193 107 147 212 175 112 149 167 109 70 251 86 49 260 287 139 234 152 180 275 60 43 38 173 272 274 153 162 143 145 133 29 228 132 50 164 77 66 261 84 89 176 165 270 54 245 88 148 281 199 142 286 100 35 224 39 204 34 247 18 263 181 64 140 279 159 125 137 135 227 15 115 114 186 155 41 174 222 44 120 158 68 267 94 205 169 57 113 238 106 65 185 12 119 237 22 284 75 253 192 138 246 45 17 146 111 131 72 108 209 130 16 229 156 92 168 20 47 265 273 21 203 80 93 191 58 154 244 110 3 127 214 126 202 124 225 95 136 190 218 201 277 187 239 19 271 46 170 52 83 200 117 82 23 256 266 157 233 103 9 216 56 177 14 259 25 32 196 268 254 53 36 248 134 40 96 91 220 219 31 81 27 121 235 241 179 278 104 166 129 118 128 69 258 242 67 150 11 76 90 102 101 283 282 163 48 255 183 71 37 210 51 161 6 28 240 257 141 78 30 226 26 208 42 221 188 122 269 197 116 8 189 63 285 62 7 215 264 97 74 243 252 24 10 276 79 230 123 144 195 178 105 250 85 59 160 61 280 13 213 5 4 194 232 207 171 151 223 172 231 182 87 211 249 262 184 206 236 217 98 > 27 1 -0.3 10 0.09 11 0.14 12 0.28 13 0.45 14 0.06 15 0.09 16 -0.29 18 -0.29 19 0.06 2 -0.68 20 0.42 22 0.66 27 0.1 29 0.1 3 -0.57 38 0.15 4 -0.68 41 0.4 42 0.15 5 -0.65 52 0.4 55 0.5 6 -0.57 7 -0.05 8 0.06 9 -0.05 > 13.4 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 5 6 22 anion 4 21 23 24 25 hydrophobe 5 8 11 12 13 14 rings > 26 > 4 > 2 > 1 > 0 > 0 > 1 > 3 > 03300F9800000001 > 27.1341 > 60.957 > 11273773 118 11743838071571120018 11488393 25 18117847830593010068 12553582 1 17704075092200897045 14251751 18 17821450187759953450 14844126 61 17556567756356270223 15183329 4 12035728679119161964 19611394 137 18413106187260684050 20642791 268 16630539439468266875 21796203 349 17987247796864726328 392239 28 17703214192440686414 437795 139 17458061590653713050 5326457 24 16950833705470312722 57307002 85 18410854365244116138 574716 61 14490459890380933995 57527295 17 18053067703009710389 70634741 139 17895204333109364230 77296 10 17385722526239659126 9862886 166 18113897165334524678 > 499.85 15.31 3.55 2.77 27.8 1.45 0.11 -11.28 6.22 -3.19 2.25 -2.91 -1.51 3.78 > 991.848 > 297.5 > 2 5 10 $$$$