5842 -OEChem-03282405313D 27 27 0 0 0 0 0 0 0999 V2000 -0.9875 1.6467 -1.6491 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0879 -1.1901 1.9352 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 1.7376 0.2451 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1293 1.6206 -0.7654 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 0.2032 1.0246 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3878 -0.2354 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8795 -0.3755 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 -1.3390 -1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1452 1.1013 -0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 -0.4473 1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 0.7639 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2578 -2.6934 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 1.2118 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 1.6239 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6826 -3.6283 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -1.2878 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4765 -0.4311 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 -1.2427 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 -1.2335 -2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3657 2.4367 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 -0.0257 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8915 0.8890 1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 -2.9751 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5977 2.4273 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7914 1.5455 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4179 -4.6092 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 -3.4348 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 13 2 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 12 15 2 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 5842 > 0.6 > 3 12 13 7 9 8 10 1 6 11 14 4 5 2 > 23 1 -0.57 10 0.57 11 -0.29 12 -0.29 13 0.69 14 -0.3 15 -0.3 2 -0.57 20 0.37 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 4 -0.49 5 -0.49 6 0.12 7 0.14 8 0.14 9 0.57 > 4.6 > 8 1 1 acceptor 1 14 hydrophobe 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 4 5 6 9 10 13 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 000016D200000003 > 39.1147 > 40.636 > 1 1 18342464685866247591 10702982 57 18270398415962720167 12138202 78 17979072682903877173 13024252 1 15865449831152771036 13132413 78 16906400052236328049 13380536 261 16750166601039252861 14617773 55 17467916710699261124 14713566 1 17905873022570316175 14817 1 11664379629700043848 15001771 113 17328574532648397894 15906896 17 17974300016238898219 16945 1 18125458413925073011 20379382 53 18125725582460763589 21524375 3 18335421313258323793 23419403 2 17756707429600691686 305870 269 18342748381473042465 430814 3 18413099571992728393 53812653 217 17899102139983122660 576247 118 17259624746949636527 7364860 26 18197507216439291665 81228 2 17554327299487727763 > 281.12 3.34 3.08 1.41 2.02 2.22 -0.12 -2.56 -0.2 -2.24 0.1 0.08 -0.01 0.8 > 579.64 > 158.1 > 2 5 10 $$$$