25202178 -OEChem-03242319283D 74 77 0 1 0 0 0 0 0999 V2000 -7.3444 -1.5641 0.5247 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 0.8666 -0.2928 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1366 1.8011 -0.6410 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8257 0.0897 0.3549 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1622 -0.7047 0.0612 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1338 1.9031 0.0893 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4938 1.1347 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 -0.0738 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 -0.8426 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 2.9142 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2298 0.3309 -0.4082 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3829 2.9701 0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6716 -1.3827 1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 1.3595 0.8302 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4844 0.0466 -1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7990 1.0259 -1.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 1.5124 -1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6397 -0.2599 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9363 -1.8013 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0752 -1.9735 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0868 -0.9365 0.7520 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1121 0.2886 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2998 2.5090 1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 0.1288 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3534 -0.8879 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7745 -2.3146 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7179 -2.8981 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5817 -3.2417 -1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0806 2.2711 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 0.6614 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 2.3938 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 0.4910 1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 -0.7990 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4575 -1.5196 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8264 -1.4740 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 2.7178 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 3.8745 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2945 1.1091 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8019 3.9684 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4206 2.7730 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6849 -0.6466 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9871 -2.1788 1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0382 0.9098 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 0.6617 -2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 -0.3653 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 -0.8137 -1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4563 1.8865 -1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9120 0.3620 -2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1022 2.2563 -2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3556 0.5332 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -0.9687 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 -1.4191 -1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 -2.2268 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3558 -2.6388 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0688 -2.8338 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3969 -2.3765 2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2313 -0.1750 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6068 -0.6704 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1085 0.5450 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7511 2.9503 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7857 3.3140 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0932 2.1912 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6261 -0.1412 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1195 1.0706 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6183 -1.9822 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3851 -0.9274 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4176 -0.5047 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7562 -2.2815 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0212 -2.3450 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3703 -3.9369 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7041 -2.8865 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6121 -2.8489 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1342 -4.2404 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6131 -3.3440 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 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 8 1 0 0 0 0 2 15 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 31 1 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 20 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 24 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 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 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 68 1 0 0 0 0 27 69 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 M END > 25202178 > 0.8 > 2 106 125 145 151 35 85 178 119 118 209 11 40 80 138 173 155 149 160 109 108 48 50 102 210 140 28 142 195 127 47 27 216 131 190 159 186 53 16 15 223 196 99 96 20 162 214 59 39 42 61 6 198 70 111 115 180 64 205 221 146 129 37 57 13 163 122 7 95 201 117 164 204 167 36 73 78 69 141 112 136 132 113 194 187 77 220 121 197 19 211 67 182 60 56 74 110 156 170 91 171 120 172 94 45 185 133 191 158 101 18 79 66 168 130 183 55 30 26 76 177 88 218 83 148 29 58 232 34 242 17 93 21 14 219 22 105 62 98 89 200 217 231 8 24 189 135 169 161 90 175 137 165 126 153 154 65 97 104 233 150 72 234 199 86 51 228 174 71 107 184 128 179 188 181 229 222 134 33 68 12 84 237 166 25 63 240 227 31 103 207 147 75 49 202 152 235 46 236 54 239 193 143 139 32 230 212 123 176 3 10 206 114 241 1 192 116 43 81 23 226 157 203 124 5 82 4 238 9 87 224 44 52 38 144 213 225 100 208 215 41 92 > 9 1 -0.68 16 0.14 17 -0.29 21 0.28 3 0.14 4 0.14 49 0.15 65 0.4 7 -0.28 > 7 > 9 1 1 acceptor 1 1 donor 1 23 hydrophobe 3 26 27 28 hydrophobe 5 14 22 24 25 26 hydrophobe 5 2 3 6 10 12 rings 6 2 3 4 7 8 9 rings 6 4 5 7 11 16 17 rings 6 5 11 13 18 20 21 rings > 28 > 4 > 4 > 0 > 0 > 0 > 1 > 1 > 01808E0200000002 > 81.6152 > 45.87 > 10533779 47 18338250349147129699 10622 236 17343193497407144375 117089 54 17912373027026668878 11796584 16 17894903049189395264 12166972 35 17967821526735799836 12236239 1 16200156555505885685 12422481 6 17060061385370063644 12616971 3 17060334141230996732 12760667 363 18200872868992760622 13402501 40 18335423465195298458 13533116 47 18273495702228247568 13685833 64 18411138043797220216 13757389 114 15738275110927255468 13782708 43 18334573581509198847 13955234 65 18129372869422465088 14216079 64 18407760343913642747 14251764 30 18410012151953025386 14294032 229 16733814265528746021 14341114 176 18340485676811648569 14347332 77 18188486866168737478 14556957 393 13840253771746911287 14840074 17 17704068465578243878 14866123 147 18054511296720078088 14955137 171 18410014381399819577 15131766 46 17128721703026972033 15510800 12 18269554941302509854 17909252 39 18337104563087863346 17980427 23 12319443390473987193 18335252 98 18335142016573473220 20511986 3 13830138239571078605 20567600 75 18334009497573407980 21033650 10 16950845786759641981 21130935 74 18271247239599181875 21150785 3 16443067222865831580 21267235 1 17676490597009049763 21279426 13 18335411323148529948 21682296 61 18412267224763976547 21781051 124 17023764419373301363 2297311 6 17749107807668044293 2303208 19 18260829297662766504 23559900 14 18261384534388103012 23569914 152 17545844202286513519 23569914 2 11669541682396261634 23569943 247 18340204085955750035 25122255 55 18261115162175421842 3004659 81 17095522936946103148 345986 75 17346600764415461656 34797466 226 17386007321041895596 437815 12 18410295813115465153 439807 62 18114182991392863074 46194498 28 17967531311717348412 463206 1 18410854399825952694 465052 167 18273497858454693950 5104073 3 18131346372260659400 563151 40 17605840201176096609 56633871 153 18273213122912399687 59755656 215 17822006514847495955 59755656 520 18047186350235124981 8863177 126 18408603694964748594 > 570.36 16.73 3.35 1.42 4.74 0.11 0.26 15.62 -0.77 4.54 -0.39 -0.41 0.1 2.82 > 1181.469 > 325.3 > 2 5 10 $$$$