157009914 -OEChem-03242318373D 80 83 0 1 0 0 0 0 0999 V2000 -2.6001 2.8970 -1.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1257 -0.5874 -0.7305 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5965 0.7401 -0.4170 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1241 0.6578 -0.5848 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6789 -0.4668 0.3403 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5908 -0.1352 -0.5140 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3700 -1.6357 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2446 -0.6265 0.1891 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1924 1.7721 -1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -1.8014 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 1.2615 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7945 2.0036 -0.2437 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6754 -1.0728 -1.0249 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0943 -1.0964 -2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9321 0.7441 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7667 -1.4742 1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2641 1.8969 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6141 -1.3325 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4279 0.7678 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 -0.4591 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2875 -1.4796 1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8328 -0.0608 1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 -2.4519 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5565 -0.6141 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9920 -0.0804 0.9256 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0732 1.4776 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0019 -0.7651 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7970 2.1812 1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2779 2.0275 1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -2.2872 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4169 0.9837 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3445 0.4237 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4918 -0.1247 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7383 0.0157 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -1.3456 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0517 -2.6261 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1133 2.7748 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 1.8271 -2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 -2.3000 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1955 -2.4880 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0505 1.2279 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 1.9539 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 2.4535 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5834 -1.1938 -2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 -1.2143 -2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3671 -2.0759 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3258 -0.4177 -2.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3334 -1.0926 2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4315 -2.5141 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8097 2.8371 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2730 -2.3726 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1784 -0.8243 -2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6961 -1.3658 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7940 1.7925 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9323 0.3821 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7552 -1.0021 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1239 0.5818 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5564 -2.0345 2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7548 -2.0059 0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4609 0.4161 2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9256 -0.0906 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3172 -2.3979 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4495 -3.0317 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 -3.0494 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 3.7692 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8496 -0.1556 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 -1.6722 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 -0.3797 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2134 1.7650 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0112 -0.4260 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8437 -0.4485 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 1.9822 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9371 3.2684 1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 1.8875 2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2015 1.7892 2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2166 1.6095 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3413 3.1165 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0872 -2.7212 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8408 -2.6907 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1078 -2.6248 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 65 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 14 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 15 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 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 21 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 22 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 24 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 25 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 68 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 69 1 0 0 0 0 27 30 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 M END > 157009914 > 1 > 3 250 263 162 200 202 58 7 152 258 237 119 20 95 97 84 112 124 159 141 113 136 45 40 33 99 94 245 238 160 164 126 220 175 55 254 221 22 64 10 74 178 191 219 37 197 242 142 192 2 66 155 116 223 196 205 36 194 172 67 274 246 232 87 15 73 211 8 68 171 81 51 6 169 118 193 80 133 127 114 253 38 273 47 183 14 173 226 166 93 259 140 158 34 182 1 111 106 56 100 48 190 57 156 75 132 179 210 44 76 72 267 240 138 168 212 46 19 9 32 123 249 145 71 189 62 108 218 157 135 207 43 35 30 227 103 25 12 117 144 151 148 206 23 235 143 163 83 121 89 85 260 216 82 120 137 24 161 201 146 129 88 78 59 31 41 42 147 60 96 13 181 251 18 104 69 165 217 185 153 107 28 204 256 180 130 195 214 50 70 209 5 262 225 4 188 233 49 264 187 98 110 91 90 139 170 255 176 272 16 234 224 54 198 213 102 257 61 27 222 184 236 125 26 128 39 150 231 199 52 215 244 208 174 105 29 131 203 77 101 186 21 230 167 248 63 122 134 65 275 252 17 271 92 270 53 11 149 86 177 268 265 239 115 247 241 243 229 109 154 79 269 261 266 228 > 8 1 -0.68 12 0.42 15 -0.28 17 -0.29 19 0.14 50 0.15 65 0.4 8 0.14 > 8 > 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 5 2 3 6 9 11 rings 6 13 20 24 25 26 27 hydrophobe 6 2 3 4 5 7 10 rings 6 4 5 8 12 15 17 rings 6 8 15 16 19 21 22 rings > 30 > 4 > 5 > 0 > 0 > 0 > 1 > -1 > 095BC7FA00000003 > 93.8851 > 50.854 > 10 15 18412545427007048456 10319926 262 18261391127046552328 11456790 92 18272643516740351928 11475781 23 10735875063373722234 1200032 147 11886860340942523735 12236239 1 16950291701929429735 12422481 6 18412260674854506372 12516196 113 17530965791496593148 12838862 33 18259977155736992661 12925494 130 18198051491807429768 13140716 1 18117006687381583763 13403585 85 18409165511104631177 13668630 136 15647059248186443538 13782708 43 18337106766474780582 14341114 176 18411980269910078360 14849402 71 18268151027629951144 14933364 13 18413107256480342696 15183329 4 9583529719718114460 1577012 14 17346311635817116924 16994733 274 15267351690895291611 17349148 13 16950575380419548383 17980427 23 18130222765438883517 1813 80 16515693199685245422 2026 5 12974146472964398176 20567600 247 13623526883122603536 21033648 29 18058151982410710872 21130935 74 18412829087954178266 21267235 1 18114190709280067998 21315764 119 11240007775790708256 21637258 2 15068619409143787147 21792934 111 18334581240037397881 21859007 373 17604977149078427709 22122407 14 16845300483228152986 23198884 109 8142088671548659967 23559900 14 18260834846702906701 23576562 1 12678878178052526946 24771293 8 18341895233369588341 2747138 104 18113907069333521664 2838139 119 16056875815103219234 3004659 81 16805612477468780878 3178227 256 18201435845280949314 3383291 50 17676774261670723715 34797466 226 17489875916347406788 350125 39 18334584550528697093 3882209 13 17546716518814211011 392239 28 18060140950630163377 397830 11 18411419557138583746 4058900 60 13182755731601196373 4093350 32 16773528697741678228 4340502 62 18410858754790467274 437815 12 11097850791953683150 5104073 3 18265053539621553411 5364581 5 18340484594311156625 59755656 520 15841548561298881726 > 611.52 19.58 2.61 1.53 13.46 0.58 -0.03 0.57 11.06 1.45 -0.04 -0.37 0.13 2.35 > 1261.383 > 349.6 > 2 5 10 $$$$