67694122 -OEChem-05092411273D 52 55 0 1 0 0 0 0 0999 V2000 -6.8336 -1.6931 0.6613 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1663 -0.7551 1.7473 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0535 2.3240 -1.0531 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 0.8036 -2.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7844 0.8719 1.2168 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1826 -3.5686 -0.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3228 1.1731 0.2943 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3449 -1.4178 0.1109 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6043 0.6171 1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 2.6107 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 1.3470 2.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 0.6886 1.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.3917 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6652 -1.0503 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4733 -1.5507 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6355 2.9543 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6716 -0.0613 0.4845 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4050 0.9147 -0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9676 -1.9206 -1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5569 -2.9236 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9650 1.2871 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2704 1.9827 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 -3.2911 -1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8618 -3.7927 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4767 2.3898 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 0.5322 -1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1346 -0.0945 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 2.7376 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7585 0.8800 -1.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3157 -2.3870 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 2.9241 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6266 3.1592 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0268 0.8723 3.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 2.4032 2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 1.2610 2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4621 1.7248 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3271 0.2173 2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7069 0.1581 1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5242 4.0395 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 2.6430 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1002 0.1798 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9922 1.8324 -0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7555 0.5007 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1191 -1.5534 -2.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3943 -3.3221 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3061 -3.9692 -2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 -4.8605 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3914 -1.6656 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1369 2.9883 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 -0.3283 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 3.6203 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0931 0.2882 -2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 30 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 13 2 0 0 0 0 5 27 2 0 0 0 0 6 30 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 17 1 0 0 0 0 8 30 1 0 0 0 0 8 48 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 26 29 2 0 0 0 0 26 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 67694122 > 1 > 1 215 35 132 85 60 250 195 86 171 273 307 27 194 298 64 264 146 23 63 222 153 204 217 8 57 295 223 200 169 71 91 181 24 319 135 128 126 38 246 136 147 150 203 42 113 313 256 133 254 177 164 288 176 82 11 172 268 20 156 225 52 259 220 73 105 180 117 248 237 69 88 41 299 312 79 218 15 263 229 142 326 160 34 216 139 152 170 214 98 192 242 174 138 285 196 40 167 22 282 305 46 90 205 286 199 33 161 279 67 301 109 112 97 322 274 244 37 43 291 62 134 221 163 206 61 187 81 68 175 202 252 208 233 266 94 122 300 249 49 289 257 315 309 241 201 45 226 320 243 290 224 131 14 100 10 103 129 245 235 80 183 310 258 227 140 190 12 162 213 96 9 212 144 239 260 154 59 178 108 211 165 13 51 106 210 304 39 32 121 251 253 53 283 58 280 5 240 120 2 148 78 74 278 111 323 7 296 19 125 89 114 119 75 261 3 270 265 321 281 207 70 115 297 182 30 102 149 293 65 193 185 276 186 116 92 179 84 118 36 247 18 294 316 230 275 17 232 101 158 54 231 209 157 198 87 284 302 48 324 271 166 47 287 325 21 137 318 308 159 238 93 236 292 191 16 44 99 234 83 130 25 311 56 188 77 228 26 4 127 314 168 6 184 95 50 272 155 189 306 151 219 55 197 143 173 110 141 303 317 262 145 107 255 269 72 104 267 123 29 31 66 76 277 28 124 > 37 1 -0.28 10 0.3 13 0.54 14 0.09 15 0.08 16 0.28 17 0.36 18 0.14 19 -0.15 2 -0.36 20 -0.15 21 -0.14 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.65 28 -0.15 29 -0.15 3 -0.36 30 0.77 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.66 8 -0.73 9 0.58 > 7.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 3 9 11 12 hydrophobe 5 1 8 17 27 30 rings 6 14 15 19 20 23 24 rings 6 2 7 9 13 14 15 rings 6 21 22 25 26 28 29 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0408EE2A00000001 > 82.9024 > 45.704 > 10498660 4 8213555857981181156 10864689 126 18046339726623965975 10928967 22 17970630688344532251 11135609 12 18335975381735886896 11443803 9 17824272708151774796 117089 54 18053677883854394006 11796584 16 17968083188933986813 12047536 79 17632297835532930905 12107183 9 18268728147212952961 12422481 6 18343027679613341455 13150687 139 17460903901943539756 13533116 47 18410863165790465009 1361 87 18267870466979725495 13965767 371 12247385749582074700 14251740 57 18409732850203418719 14950920 106 17917436384891838659 15001296 14 18041844034157981603 150020 26 17772186410390255062 15664445 248 17023478554549760644 15721738 15 11963387440412984895 16708801 149 10519985946433418387 17809404 112 17752738304662958244 17909252 39 18340208466958989714 1813 80 17385443254523513133 18608769 82 18411420613869713918 20715895 44 9295289408832112014 20775530 9 18267295427046656926 22889206 1 17698152191131035209 23559900 14 18337669707141818541 238 59 13625247495025695540 25222932 49 17750216119625690512 3117164 225 18270688571839067185 312425 54 18201443562919890531 3178227 256 18130774682518146312 34797466 226 11458429029403372177 3886686 26 17838626556856804785 4435113 14 17968679188877139523 50009960 94 18043223838924165490 50080093 196 17977926197056417155 5104073 3 18129942252260787049 58260988 521 18269535206143225346 6036956 94 11018687058713978771 613672 6 18264184977128757301 6823239 73 18337104554233735690 7970288 3 18047473318548463766 86090 222 17967255316775860467 8863177 126 18340488863624524318 > 581.93 15.88 4.35 1.9 24.56 2.63 0.48 10.84 5.01 -2.15 -0.51 -2.31 -0.34 1.93 > 1248.05 > 323 > 2 5 10 $$$$