24801868 -OEChem-04262407273D 48 49 0 0 0 0 0 0 0999 V2000 1.7832 1.5979 0.8152 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 2.7171 -1.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 0.2174 -0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 -2.8584 -0.5232 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 -0.6402 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1200 0.2278 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7804 -0.2252 1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7534 -0.2728 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 -1.1144 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0488 1.4272 -0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4037 0.2642 -2.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8816 -1.7472 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9893 0.2750 2.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 -0.7247 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 -1.8371 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -2.4313 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4557 0.4712 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9196 -1.8131 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8515 0.5098 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5701 -0.6160 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 2.6976 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 3.8752 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 -0.4358 -1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 -1.7105 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 -0.6741 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7874 0.1886 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8762 -0.4143 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 0.7871 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4823 2.3631 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7007 1.3585 -0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7109 1.5154 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6347 1.0443 -2.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9927 -0.7075 -2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1264 0.5079 -3.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9369 -2.2560 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3201 -2.1745 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5565 -2.0424 2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3072 -0.4680 2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 1.2131 2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6941 0.4990 3.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 -3.1174 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8876 -3.7893 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4801 -2.6894 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3989 1.4148 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 -0.5654 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 3.6330 0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 4.7267 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5649 4.1472 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 21 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 42 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 16 2 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > 24801868 > 0.8 > 23 26 36 42 4 50 31 51 24 19 25 12 20 43 15 11 17 53 45 44 1 22 47 34 49 13 28 30 14 41 9 29 46 7 54 10 38 2 40 21 8 32 37 35 27 52 48 39 3 5 16 18 6 33 > 22 1 -0.23 15 -0.15 16 -0.3 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.66 22 0.06 3 -0.81 4 0.03 41 0.15 42 0.27 43 0.15 44 0.15 45 0.15 5 0.27 6 0.27 7 0.27 8 0.18 9 -0.18 > 7 > 8 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 3 6 10 11 hydrophobe 3 7 12 13 hydrophobe 5 4 9 14 15 16 rings 6 14 15 17 18 19 20 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017A724C00000017 > 62.8309 > 40.686 > 10165383 225 17831883590860975452 10366900 7 17894905205463418287 12236239 1 17418089893461097015 12422481 6 17825647088764444792 12507557 5 18410572898646213835 12596599 1 17775289382479571885 13134695 92 18338226073221234574 13140716 1 18195809802609438170 13402501 40 18115015312857151037 13583140 156 17967244312874780659 15081414 286 18342466958684974184 151778 21 18119258495416172525 15210252 30 18114748118868421188 1601671 61 18409733976207328772 17357779 13 18336821983787553380 18186145 218 18343589559339541222 18219364 16 18335138717437196755 19930381 70 18122333847304596861 20567600 299 18341601633864186013 20645477 56 17894911790107121327 20645477 70 18336258024411185773 20681677 76 18334010631571510923 20739085 24 18198362683867764714 21033648 29 18113612400249166105 21033650 10 15481854353200430882 21639500 275 18341048618058616425 21641784 216 18045523945120869308 21709351 56 18411979182666317031 221357 26 18265883679997283429 22289505 5 18265039241680901157 23557571 272 17675929811408000015 23559900 14 18411130325709516315 238 59 18266155392291621525 3060560 45 18272080579044636606 350125 39 18051138282834983642 4409770 3 14891050094214971119 474 4 18342457066668247539 5252454 2 17833847335839798480 6049 1 18040722480435821181 633830 44 17916604092832971238 7495541 125 18187376457871763506 9971528 1 18201430359979510096 > 431.05 9.49 3.3 1.54 5.09 2.54 -0.01 0.02 1.14 -3.14 0.11 2.58 0.19 1.07 > 900.224 > 247.1 > 2 5 10 $$$$