57397518 -OEChem-05082405033D 45 47 0 0 0 0 0 0 0999 V2000 -2.1102 -2.8335 0.1726 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7006 -1.8486 -0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0188 0.6370 -1.0584 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 2.5980 -0.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9688 3.4857 -0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2506 -1.4032 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0258 0.1260 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5919 0.5381 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7460 -1.7174 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6389 -2.1375 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 1.2861 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 1.6809 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 0.7728 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9303 0.7927 1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5945 1.1733 1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 1.2764 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7193 1.0095 -1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2629 -0.6113 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 -1.4957 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 3.0237 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8490 0.3737 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6333 -1.0020 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9349 -3.5601 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2755 -2.1645 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7704 -1.7805 1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5226 0.5138 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5266 0.6188 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9128 -2.7950 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1949 -1.2269 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2770 -1.3746 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8804 -3.2055 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 -2.0576 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0181 -1.7408 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 0.6995 2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0538 1.3773 2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 1.0779 -2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2618 -1.0279 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 0.7460 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0589 3.7883 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7690 -4.6114 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0622 -3.1880 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 -3.4861 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1095 -2.8522 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6575 -1.2600 1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5399 -2.6544 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 8 2 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 16 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 20 2 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 21 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 57397518 > 0.8 > 1 8 10 11 9 12 13 3 6 5 2 7 4 > 24 1 -0.36 14 -0.15 15 -0.15 16 0.31 17 0.16 18 -0.15 19 0.08 2 -0.36 20 0.16 21 -0.15 22 0.08 23 0.28 24 0.28 3 -0.62 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.31 5 -0.31 7 0.14 8 0.17 > 5 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 6 9 10 hydrophobe 6 13 16 18 19 21 22 rings 6 3 8 11 14 15 17 rings 6 4 5 12 13 16 20 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 036BD10E00000001 > 94.4167 > 35.557 > 10595046 47 18261117379217485660 10616163 171 18409446947437244162 10693767 8 17911781773059269535 11552529 35 17487614371174078066 117089 54 18115885146476956298 11796584 16 18267300924920871472 11809386 21 18115019706692817994 12236239 1 17676487254675641508 12422481 6 18127716884250594627 12553582 1 18192705863877581531 12633257 1 16701741656625748814 12760667 363 18341891900575102287 12788726 201 18335434503018428564 13140716 1 17907862056902082251 13402501 40 18272653415976012238 13551218 46 18341055198228640867 13583140 156 17917413329813562936 14251751 18 18411418376529154746 14251764 30 18043825383970511091 14420673 8 18122627150531602286 14790565 3 17188413763991374216 14866123 147 18411423874124113297 15042514 8 18408326575406720433 15230672 131 17759241800457852970 15927050 60 17981885234296782605 16752209 62 18261656148135557233 17492 89 18335422387400684420 1813 80 17676202498575694404 19141452 34 18057889237248677527 19784866 135 18410855464439051120 20403669 9 18342181072439435494 21267235 1 18334581260594154747 23559900 14 18412534415107157592 3004659 81 17968092049456214742 335352 9 18409728452943040813 3882209 13 17262678546482303630 397830 11 18201137924937168954 4214541 1 18338233757108040032 463206 1 18265051516877423946 465052 167 18118416274558358147 5104073 3 18272650130478849784 559249 180 18261670364144822258 56633871 153 18269560618864244347 59755656 215 18264482902209337527 59755656 520 18123466073545733893 6138700 20 18410007733138773831 6437827 68 18267019454092006658 7970288 3 18264488571366643563 9709674 26 18342457006960549252 > 467.23 12.07 3.8 1.01 13.1 0.51 -0.11 9.47 -1.7 -3.41 0.61 0.3 0.15 0.81 > 1008.531 > 257.2 > 2 5 10 $$$$