54611221 -OEChem-05132405043D 52 53 0 1 0 0 0 0 0999 V2000 3.6885 -0.0506 -0.7638 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1098 2.4208 1.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 0.7970 0.5971 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -4.7050 -0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1448 1.7299 -0.8203 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0689 0.5650 -1.6927 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8444 0.9393 0.3365 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3459 1.3297 0.3100 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2635 -0.1790 -0.6275 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6965 0.2129 0.6233 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8422 1.9697 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 -1.5322 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 -0.5860 1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0427 1.2584 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 -2.4516 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5264 -3.4922 0.3051 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7922 -2.9558 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5888 -1.9361 1.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 3.3028 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 0.1954 3.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6082 -2.4093 -2.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5731 0.9108 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9233 1.5375 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0190 2.8935 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9592 0.8008 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9048 -0.5658 -1.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1231 0.6871 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1226 1.7332 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8236 -0.0169 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 -0.4989 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 -1.6842 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 -3.7480 1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 -3.7915 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4526 -2.5657 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4692 -2.3891 2.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 2.6686 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9092 3.8491 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6085 3.8948 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2387 0.9308 3.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4863 -0.4427 4.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 0.7201 3.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 -3.3718 -2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1038 -1.6599 -2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 -2.2018 -2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 -5.3440 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 2.8574 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3917 3.6090 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0464 3.2716 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9573 1.2275 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0680 -0.5025 -2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7062 -1.1789 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9701 -1.1003 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 36 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 16 1 0 0 0 0 4 45 1 0 0 0 0 5 14 2 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 19 2 0 0 0 0 12 15 2 0 0 0 0 12 31 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 54611221 > 0.8 > 6 132 176 80 182 96 200 195 167 180 38 34 109 185 138 152 76 114 186 113 135 61 154 77 190 198 165 125 170 75 164 129 95 110 161 150 163 142 171 141 206 148 162 107 53 28 83 177 48 90 128 189 131 11 120 67 139 2 193 15 44 20 124 144 37 104 64 88 74 126 33 133 85 172 19 204 92 136 117 47 118 94 3 84 32 130 60 197 25 173 89 51 68 178 29 153 12 160 194 91 108 52 121 127 59 98 1 103 16 159 134 56 122 156 36 183 99 205 73 63 55 57 24 112 72 203 4 54 87 93 169 116 147 69 43 137 97 22 149 102 14 187 146 151 145 188 26 46 140 81 78 13 62 179 155 100 123 86 42 166 66 41 175 45 17 27 168 143 157 196 30 106 101 50 202 7 18 181 31 184 115 5 191 40 192 49 65 10 201 105 58 82 71 111 119 9 39 23 174 8 79 35 199 70 158 21 > 33 1 -0.43 10 0.42 11 -0.12 12 -0.29 13 -0.28 14 0.71 15 -0.28 16 0.42 17 0.14 18 -0.29 19 -0.3 2 -0.68 20 0.14 21 0.14 22 0.71 23 -0.12 24 0.14 25 -0.29 26 0.14 3 -0.43 31 0.15 35 0.15 36 0.4 37 0.15 38 0.15 4 -0.68 45 0.4 49 0.15 5 -0.57 6 -0.57 7 0.14 8 0.28 9 0.42 > 4 > 9 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 26 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 5 1 7 9 11 14 rings > 26 > 0 > 5 > 3 > 0 > 0 > 1 > 1 > 03414D1500000006 > 63.4264 > 45.672 > 10906281 52 18192733158711648560 11370993 70 18408884070244910069 11421498 54 17417821608418500211 11582403 64 17676755539701921083 11725454 13 17603579725269406307 12156800 1 17696152131902543338 12730499 353 18334584508079962913 12788726 201 17612300158015944010 13009979 54 16984905255532338295 13383661 66 17057825171550189031 15664445 248 17549548405584354255 17492 54 18412257376298342327 17974551 9 8574129675476967029 20567600 347 18187358822894177955 20600515 1 17121126968233356967 20602899 9 18271534202889637803 22182313 1 18191896541673241114 22907989 373 17829341519966638013 23419403 2 17465706357546615443 238 59 18410862027138438635 3380486 145 17471591287291453633 4280585 95 17481998826274006006 4409770 3 18194411215028765310 469060 322 16826159347615179176 6669772 16 17821723914715727122 > 499.85 7.59 4.45 1.95 4.48 3.54 1.25 -6.97 -4.54 -1.63 -0.24 0.76 0.7 0.01 > 1032.075 > 285.8 > 2 5 10 $$$$