3841424 -OEChem-03282414343D 33 34 0 0 0 0 0 0 0999 V2000 0.3386 2.3150 0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 -0.6755 -0.2322 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 0.1166 -0.0506 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 -0.1686 -0.3047 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1578 1.4761 -0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 1.1477 -0.2537 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8174 -0.3957 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2141 -0.9167 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2049 0.5787 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 -2.0989 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5092 0.8290 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 -1.1332 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 1.3163 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 -0.6461 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 0.3378 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 1.0872 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0462 -0.4608 -0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 -2.7090 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2033 -2.0132 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7022 -0.5928 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 -2.3022 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 -2.5442 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 1.4133 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0495 -2.0840 -0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9835 2.2707 1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -1.2374 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 -0.8624 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1139 0.6316 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0619 -0.8622 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6086 -0.8076 -1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -2.5262 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0571 -3.7909 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4182 -2.2841 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 27 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 15 2 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 3841424 > 0.6 > 4 14 7 17 11 13 12 18 8 16 9 19 10 2 15 3 1 5 6 > 20 1 -0.57 10 0.26 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.25 16 0.54 2 0.31 23 0.15 24 0.15 25 0.15 26 0.15 27 0.37 3 -0.49 4 -0.42 5 -0.34 7 -0.14 8 0.14 9 0.09 > 5 > 5 1 1 acceptor 1 17 hydrophobe 1 3 donor 5 2 4 5 6 15 rings 6 7 9 11 12 13 14 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 003A9D9000000004 > 34.8646 > 25.371 > 10366900 7 18261967305504578816 10447042 23 18411129234255157711 10616163 171 18271248321408908806 12107183 9 17764597516567748265 12236239 1 18202849863581707817 12553582 1 18271514360299011590 12596602 18 17060340733784250466 12670543 26 18336535050761614221 12670546 56 18202565081448680377 13167823 11 18341897367999774883 13533116 47 18412259523987997683 13690532 89 18342739633099342709 13862211 1 18131349735219752847 14573314 32 17822004286186224071 15183329 4 18336819807003772037 15196674 1 18341335496225465711 15242433 33 18411983589265683415 15342816 4 18412271609867323526 15375462 189 18342738520317652368 17349148 13 17632576063613923141 17492 89 18267586801733470298 17834072 33 18343020025411894581 1813 80 17676214558501106773 19422 9 18340773641272394832 200 152 18131067156557675229 20281475 54 18340487764096838416 20645477 70 18410573955361409158 21065198 48 18343025449755207376 21267235 1 18342469139837173294 22224240 67 18339916134837516304 22485316 2 18410294692107979569 2255824 54 18335426815707405396 23402539 116 17561082519283987989 23463225 33 18341335504709859926 23559900 14 18267862963903909097 23596394 208 17531235124448030475 23622692 118 18191862332569893458 239999 70 18201165416537598462 2871803 45 18335422357241006862 3004659 81 18260828159686629366 314194 84 18342177795426653491 33824 294 18408041827680507658 351380 3 18131632300759493047 4214541 1 18342181029199501641 465052 167 18201725097826105439 5104073 3 18343024354807482025 573450 72 18060139791447533049 9709674 26 18338809939491742450 9981440 41 17187558885237620185 > 339.66 11.64 2.13 0.84 4.9 0.58 0.08 3.57 -1.34 -2.21 0.43 0.32 0.2 -1.02 > 711.241 > 191.9 > 2 5 10 $$$$