60546599 -OEChem-05072405253D 52 54 0 1 0 0 0 0 0999 V2000 0.7010 2.3310 2.4638 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7050 -0.9295 -2.6724 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5816 -0.2038 -0.7575 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1103 -2.0643 -1.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9077 -1.3481 -1.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1561 -0.0234 -0.7645 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2846 1.3006 1.0273 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 0.6401 0.5351 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 0.8306 0.2261 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8176 2.3151 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7666 2.8008 -1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5975 1.8948 -2.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1421 0.4465 -2.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 0.5710 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6660 -1.2984 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6707 -1.7346 0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2508 -3.1321 1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 1.3139 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2233 -3.6535 2.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 0.9434 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 1.8406 2.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4634 0.3550 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 -0.0086 -0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5739 0.1457 1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6670 -0.5815 -1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 -0.4274 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7774 -0.7908 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0047 -1.5331 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7635 0.5307 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1917 2.9662 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8452 2.4622 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 2.8183 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1427 3.8283 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6545 1.9716 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5163 2.2266 -3.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7923 -0.1822 -2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1291 0.3328 -2.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2748 -1.0323 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6430 -1.7291 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 1.8772 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2879 -3.1432 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 -3.8337 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1974 -3.7019 2.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6515 -4.6597 2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8045 -3.0048 3.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 2.2442 2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6592 0.1482 -1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 0.3994 2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5548 -0.5652 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8178 -1.9866 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7548 -2.2329 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3785 -0.5771 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 25 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 40 1 0 0 0 0 8 18 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 60546599 > 1 > 1 183 57 31 169 118 142 180 204 106 184 34 195 177 207 4 17 103 60 145 101 33 193 80 69 71 211 54 171 173 112 205 45 210 151 105 40 156 170 77 201 61 49 111 149 198 141 27 179 134 117 37 23 109 38 132 164 67 72 172 50 52 90 55 28 143 200 174 154 123 88 102 157 35 83 86 89 9 136 126 206 43 110 8 87 144 82 39 208 7 36 18 81 94 191 42 56 64 92 30 131 196 99 76 93 182 12 78 108 21 24 3 153 166 13 162 175 115 192 68 135 129 188 147 139 116 44 48 63 168 47 150 25 58 73 163 26 119 85 65 59 97 114 41 29 127 20 125 104 66 194 96 199 98 202 165 189 62 32 203 2 107 124 155 19 95 197 152 146 187 137 74 10 181 5 70 158 79 186 53 161 138 6 91 128 178 11 84 167 209 140 14 148 100 22 176 113 190 122 133 130 185 160 51 159 15 121 75 16 46 120 > 28 1 -0.08 13 0.3 14 0.57 15 0.57 16 0.06 18 0.44 2 -0.19 20 0.17 21 -0.11 22 0.05 23 -0.15 24 -0.15 25 0.19 26 -0.15 27 0.08 28 0.28 3 -0.57 4 -0.57 40 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 6 -0.66 7 -0.49 8 -0.57 9 0.36 > 9.2 > 8 1 19 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 1 8 18 20 21 rings 6 22 23 24 25 26 27 rings 6 6 9 10 11 12 13 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 039BDE2700000001 > 65.2858 > 40.597 > 10 15 8214134188175637380 11056379 131 17968089842254377449 11315621 246 17967534601556632555 11545043 162 18411412925566829077 11796584 16 18270955748426193560 11963148 33 17346026776696965270 12342043 65 18268431415973869355 12422481 6 15266521559552958101 13103583 49 14405187278467117064 13540713 4 18270664481103935617 13673619 4 18338526351823334099 13690498 29 18187931719960130443 13782708 43 18410853291549810538 14950920 106 15266774559213046603 15183329 4 17968373442913157420 15361156 5 18342457097366242213 15876981 60 17603874385954264781 17627616 140 18269263586930841271 20505436 4 16661481793515301225 21033650 10 18114460041910005601 21307412 95 18189605216146384759 21796203 349 17273993495808866688 22288116 15 17821736043830022858 22393880 68 18340471305813802129 2260408 40 14835860477520178940 23522609 53 15122954057448901792 23559900 14 17631429280896294273 2838139 119 15791737382405965580 3004659 81 18201149971925236360 312425 54 13542471947170067596 314194 84 16917339355725462096 4073 2 17917428688263140304 439807 62 18409453591419556210 46194498 28 18265052620852609672 6009941 240 18270115708504878284 6431902 208 17274818026382145316 6608658 132 16081358644592296311 8863177 126 18198626716502550322 999808 66 18343308084431538938 > 540.25 18.65 3.21 2.44 21 1.83 -0.04 13.55 6.34 -7.44 -1.45 -0.39 -0.39 4.78 > 1129.457 > 308.7 > 2 5 10 $$$$