70698661 -OEChem-03282412303D 27 29 0 0 0 0 0 0 0999 V2000 -4.9346 0.4846 -0.1643 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 2.4045 0.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 -0.8855 0.0783 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3268 1.7796 0.1127 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 -1.9265 0.1521 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3635 0.1043 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 -0.5889 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 -0.5686 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3162 0.7710 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0389 1.5098 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 -0.0189 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0674 -2.0859 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 -1.5829 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6619 1.1333 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 0.5377 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2797 -1.2088 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6412 0.1412 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 0.7724 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6186 -0.8002 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 -3.0420 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 2.7482 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6868 -2.6388 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9606 2.1779 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4477 -0.2435 -1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4540 0.9210 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8025 1.3540 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0506 -1.9719 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 10 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 5 8 1 0 0 0 0 5 12 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 13 22 1 0 0 0 0 14 17 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 M END > 70698661 > 0.6 > 1 > 21 1 -0.19 10 0.71 11 0.18 12 0.04 13 -0.15 14 -0.15 16 -0.15 17 0.19 2 -0.57 20 0.15 21 0.37 22 0.15 23 0.15 27 0.15 3 0.33 4 -0.55 5 -0.57 6 -0.24 7 -0.02 8 0.05 9 0.12 > 1 > 7 1 15 hydrophobe 1 2 acceptor 1 4 donor 3 3 5 12 cation 5 3 5 6 8 12 rings 6 3 4 6 7 9 10 rings 6 7 9 13 14 16 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0436C6A500000001 > 30.7828 > 35.647 > 10062212 137 18336538391418274362 10608611 8 18409160026468388809 10967382 1 18411134714622812618 10980938 120 18337953394052865154 11132069 177 18411132537454039378 11471102 20 18410568466313745639 12251169 10 18413389830625789715 12403814 3 17676486125204471709 13140716 1 18267015231574243472 13221675 6 18411981355766586303 14115302 16 18186812386799658390 14144814 61 18412261697088182851 14911166 2 18412267241875111748 14993402 34 18272371966351828174 15196674 1 18338796818170980672 15375462 189 18333730191228186378 15442244 35 18196371420595515715 15536298 74 18200591526796429032 16945 1 18411410700625849345 193761 8 17762336216471110874 200 152 18060131064174272535 20201158 50 18409727348550759563 20645477 70 18343862242939820255 21267235 1 18339086994725527003 21501502 16 18195529194751871330 221490 88 18265057009965976563 2334 1 18050846916226447145 23402539 116 18343014511133082446 23402655 69 18340760447739626973 23463225 33 18409727348313181258 23559900 14 18195802965069520890 25 1 18334292076072013258 2748010 2 18122060072565405240 296302 2 17095527309233223422 3060560 45 17989487411814222238 3312278 4 18411140242456693275 335352 9 18411135809823441294 34934 24 18411692175629174083 474 4 17313678139025771308 4990 188 17988934353360043166 5104073 3 18410291385088768091 528886 8 18411694391906100098 537710 114 18409451371264056532 53812653 166 18341607131495327072 7364860 26 18342735255984511672 8809292 202 18260550073423317363 9709674 26 18411140251163250431 > 321.77 7.37 2.09 0.68 1.13 0.03 0.07 0.49 1.17 -0.46 -0.13 -0.33 0.03 -0.16 > 716.173 > 174.1 > 2 5 10 $$$$