157009938 -OEChem-03242319273D 75 78 0 1 0 0 0 0 0999 V2000 7.9621 0.0251 -1.2906 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4554 -0.4111 1.1267 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2910 0.9517 0.9474 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8226 0.8047 0.9055 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3190 -0.1799 -0.1784 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5982 -0.3728 0.0594 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4794 -1.6221 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 -0.4605 -0.0196 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3478 1.6155 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 -1.4408 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7801 1.1109 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 2.1544 0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 -0.4981 2.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6287 0.8532 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 -1.0509 0.4293 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3837 -1.1120 -1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 2.0067 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1471 -1.4039 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1310 0.8114 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 -1.1899 -1.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5470 0.1812 -1.2599 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8166 -2.5646 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0419 -0.4890 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1082 0.1366 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2369 0.7091 -0.7047 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5959 0.0419 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2564 2.2283 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7517 0.6398 -1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5723 -1.4751 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 1.6006 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 0.4099 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2056 0.3348 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 -0.8275 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 -1.7985 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0936 -2.5407 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 1.3073 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 2.7078 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -1.3742 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 -2.3514 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3429 1.6260 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2665 1.2997 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3613 2.7616 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1364 2.7165 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4598 -1.4680 2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 -0.3778 3.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7265 0.2920 2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -0.8733 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0163 -0.5373 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9797 -2.1246 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6033 2.9108 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6742 -2.3818 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7854 -0.9849 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2171 -1.5951 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5718 1.8143 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5710 0.2514 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3108 -1.9003 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1869 -1.5943 -2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2646 0.8345 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4392 -2.8235 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8019 -3.0334 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1680 -3.0266 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9752 -0.6140 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1811 0.2585 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3565 0.9065 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0324 0.5259 -1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8132 0.2188 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5836 2.4905 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2602 2.6600 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9268 2.7182 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9202 1.6902 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6881 0.1092 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5542 0.5725 -2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5504 -1.9163 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8443 -1.9662 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3194 -1.7187 -1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 64 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 17 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 47 1 0 0 0 0 16 20 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 24 2 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 M END > 157009938 > 0.8 > 1 203 223 301 77 76 189 174 197 98 129 88 5 227 179 66 177 304 144 3 40 111 63 210 73 211 138 192 258 107 85 61 163 42 166 131 184 215 58 224 23 142 256 221 190 219 306 90 267 249 41 259 126 205 257 263 31 262 202 268 104 92 260 231 247 222 218 99 44 105 21 238 154 196 141 83 302 147 106 35 253 64 232 136 117 97 248 86 240 18 119 49 207 295 8 216 157 284 155 159 74 230 150 234 282 285 34 68 180 130 110 151 115 286 123 114 291 186 62 294 235 170 158 103 246 82 132 65 278 182 290 237 29 37 213 303 176 212 54 191 161 72 71 69 225 274 48 102 120 145 9 272 193 251 33 181 299 127 265 164 140 165 109 139 283 209 38 108 271 81 305 277 146 254 134 96 79 198 239 39 30 275 160 95 125 153 226 236 116 296 188 300 245 178 183 208 27 137 169 11 84 15 264 149 36 122 67 57 266 167 204 171 298 51 173 200 112 100 244 47 292 59 17 80 199 175 22 53 55 229 168 19 185 152 124 233 270 13 273 206 214 87 288 70 46 242 45 50 201 255 14 43 228 113 101 94 20 195 243 297 241 26 220 52 56 156 6 261 289 60 143 25 252 133 250 172 24 91 93 293 32 281 194 28 279 148 217 16 269 162 7 12 75 276 135 287 10 78 89 280 128 121 187 4 2 118 > 15 1 -0.68 12 0.14 14 -0.28 15 0.14 17 -0.29 19 0.14 21 0.28 23 -0.29 24 -0.29 25 0.14 50 0.15 62 0.15 63 0.15 64 0.4 8 0.14 > 6 > 9 1 1 acceptor 1 1 donor 1 22 hydrophobe 1 27 hydrophobe 3 26 28 29 hydrophobe 5 2 3 6 9 11 rings 6 2 3 4 5 7 10 rings 6 4 5 8 12 14 17 rings 6 8 14 16 19 20 21 rings > 29 > 5 > 4 > 1 > 0 > 0 > 1 > -1 > 095BC81200000001 > 86.7392 > 45.903 > 10 15 13479133493167269503 106641 1 10231751180882424750 10835480 77 18201154476818604368 11456790 92 11025789925387663716 11796584 16 18341893030278368186 12011746 2 18410581695424804012 12166972 35 16487254378376655769 12236239 1 14851885885249078168 12516196 113 17489868245520147761 13540713 4 18123753320366789882 13668630 136 17489591168616159613 13685833 64 14477239371168857643 13782708 43 16199008708991212551 13914758 101 16558759983829442633 14068700 675 13326851145980054139 14294032 229 17458901531675243213 14856354 85 16200147717175087533 14933364 13 18411979166309172461 15183329 4 18342457019945612929 15188451 53 14908185239803516970 15198563 99 18261957336680751269 15247644 1 15482677858383880916 15475509 35 12103305763338057884 15475509 8 18259987071909371277 15706992 2 14851617570067896014 15849732 13 18413106178411864479 16090146 7 17749689414637646321 16728433 281 18118397342564902093 18006028 8 15698282204947838979 18222031 100 13830132823268814611 200 152 17561370586629011002 20105231 36 18409453609686368571 20505436 4 14490473123349377264 21033648 29 18115584984666219560 21150785 3 18259987072235983565 21267235 1 18272374191914923257 21792961 116 18341902878427277474 221357 26 18343866602347884816 2215653 11 18273496775342161340 22224240 67 11818994089223510081 22393880 68 18339076098562406234 23559900 14 18341331188653037912 23576562 1 18189904295096010357 249057 3 18272932751657504767 3004659 81 18343018904346302536 3009799 131 18272653441666135826 335352 9 18412263951903678892 3633792 109 17989491813849478977 4073 2 18187926261009302779 4098825 35 18273212015406572503 4340502 62 7853854988124625704 5758199 1 17022902329384637369 59755656 215 18409449167629121204 59755656 520 16732979847175827499 68570916 9 8357670998886061107 8988823 20 15697991951274201434 9953998 17 10737290156155582229 > 590.94 21.59 2.06 1.4 22.94 0.11 -0.37 2.05 11.65 0.49 -0.15 -0.93 -0.25 1.17 > 1226.587 > 335.9 > 2 5 10 $$$$