72677503 -OEChem-05052418013D 58 61 0 1 0 0 0 0 0999 V2000 2.5395 4.6839 -0.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 3.9855 -0.6516 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 -1.4040 1.2094 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1631 -0.2468 -1.1148 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 2.0743 -0.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2939 0.6975 0.6581 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5325 0.1154 0.1815 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0527 0.7021 0.2716 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4927 1.1031 0.7151 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3356 2.3408 -0.2338 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0064 0.4265 1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 0.0785 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 3.6806 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2253 2.8160 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4886 2.0415 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4632 -1.2910 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 0.5484 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 -0.2936 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 -2.1905 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9703 -0.3514 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7563 -1.7209 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8395 -2.6598 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7306 -0.6365 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8708 -0.0649 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7703 -1.9469 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9518 -2.4124 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0504 -0.8037 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9501 -2.6857 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0367 -3.4125 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0902 -2.1140 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3345 -1.0596 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 0.0097 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 1.4070 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7268 2.1780 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0592 -0.6044 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0696 1.0928 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7883 3.6801 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1438 3.9367 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0648 2.6281 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0581 1.9516 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -1.6706 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1149 1.6123 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 5.5295 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3168 -3.2544 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9344 0.0610 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6223 1.0654 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7197 -3.6479 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8475 0.9562 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9373 -2.4669 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1066 -1.4519 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9815 -3.7064 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9871 -3.0279 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8325 -4.3684 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1465 -3.5977 -2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9723 -2.7441 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1213 -0.4587 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6895 -1.3274 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1829 -1.9384 -1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 43 1 0 0 0 0 2 14 2 0 0 0 0 3 18 2 0 0 0 0 4 27 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 14 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 42 1 0 0 0 0 19 21 2 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 22 1 0 0 0 0 22 26 2 3 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 28 2 0 0 0 0 25 49 1 0 0 0 0 26 29 1 0 0 0 0 26 50 1 0 0 0 0 27 30 2 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 72677503 > 1 > 2 98 69 273 169 202 239 199 254 244 167 87 90 139 266 180 192 24 268 80 178 100 46 36 123 25 14 149 83 230 246 48 190 127 207 4 78 227 257 62 21 162 65 204 32 232 104 130 172 262 197 147 177 47 17 15 111 194 116 179 66 252 95 92 173 103 165 76 161 198 250 156 247 96 191 259 109 220 140 63 189 251 193 160 269 157 106 55 13 209 11 263 129 97 61 105 26 228 219 174 102 18 185 200 205 274 141 38 5 243 215 267 144 218 7 208 166 37 187 255 245 110 226 75 85 142 8 43 58 132 212 93 260 225 6 214 272 253 10 143 168 52 16 182 88 115 203 114 217 81 240 113 256 57 186 136 242 216 42 183 233 210 107 133 235 119 22 91 158 211 248 44 23 121 108 231 79 270 34 237 222 72 153 188 29 163 122 99 265 201 241 60 249 64 164 51 175 70 73 68 49 264 134 170 56 82 128 258 118 86 135 271 224 84 275 9 126 176 112 196 238 30 138 154 236 184 54 71 77 229 53 131 223 124 151 27 181 152 117 234 137 150 3 159 145 74 261 94 146 125 67 59 39 35 101 19 50 171 41 12 28 213 221 40 31 45 206 195 148 120 89 155 1 33 20 > 43 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.03 22 -0.18 23 0.12 24 -0.15 25 -0.15 26 -0.29 27 0.08 28 -0.15 29 0.14 3 -0.57 30 -0.15 31 0.28 4 -0.36 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.51 50 0.15 51 0.15 55 0.15 6 -0.66 7 -0.55 8 0.22 9 0.11 > 8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 6 12 16 17 19 20 21 rings 6 23 24 25 27 28 30 rings 6 5 6 8 11 14 15 rings > 31 > 0 > 3 > 0 > 1 > 0 > 1 > 4 > 0454F87F00000002 > 102.1661 > 56.117 > 10 15 10952047861865911606 10411042 1 18411139104749620400 10693767 8 18410289250432161274 10917259 69 18195524793371339657 11386260 185 18115855460580248077 117089 54 18198914617383604998 11756154 67 18411423903720002862 12107183 9 18340497660440421929 12202916 173 18409165498458009434 12592606 108 18342734144395428431 13248334 5 18195528319101971128 13533116 47 18270680995036592481 1361 4 18051130599576893107 13631057 29 18265337218924165706 14068700 675 18273217465419637880 14117953 113 18342738498843641287 14340393 91 18261391109371343716 14931854 50 17822293453228348378 15152005 77 17774439374177228718 15183329 4 18333726927896962675 15198563 99 17968090864072363125 15320294 125 17203600489208207727 15351339 4 17823131229712806042 15510800 12 18059582334847545686 16991971 28 18341621399799210326 1768 4 10953745482677336783 19301676 85 18334579014311565475 20105231 36 17967820457875168499 2026 5 18273494546788002599 20771845 65 18060136544553108120 21130935 74 18198063784562227219 21279426 13 18114732824821708061 21304304 249 18273216387224961294 21307412 95 18260275161172868763 221357 26 18187075170506256757 22224240 67 10231755600509358065 23559900 14 18336824316265810817 23569917 315 18341895260406300695 25269216 80 14563109073425249715 255183 451 18411702076219998548 3004659 81 18113893901085299577 3103668 31 17969211258211180477 3627633 1 18267870476250726200 4144715 1 17824827978428857267 4339292 15 18341048507376637998 437815 12 18334576854178969085 46194498 28 17531805878356964420 465052 167 18272654562747591302 5028188 123 17986690190704961998 5718773 13 18341333301998766110 59682541 35 10807929397536974863 6138700 20 18410013217432423651 636775 72 8429727476497080742 70251023 43 18408323298098858224 > 599.55 25.55 4.61 1 16.54 4.22 0.02 -32.62 10.61 -6.62 1.06 0.2 -0.24 1.59 > 1279.26 > 330.5 > 2 5 10 $$$$