68986250 -OEChem-03292405263D 40 41 0 0 0 0 0 0 0999 V2000 -2.3586 -0.7057 0.8434 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 1.3687 -0.5587 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0939 1.9356 0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7995 -0.8031 -0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4888 -1.9995 1.1788 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9709 -2.3219 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 -1.8275 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1434 -3.5714 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9506 -1.2325 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4229 0.2241 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8722 0.7758 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.1614 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7949 1.5466 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 2.0983 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 0.3776 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8334 2.4837 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1235 -0.5759 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3146 0.7415 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1133 -1.6585 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3898 3.3056 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2103 -2.5753 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 -2.6213 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 -1.5705 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4702 -4.3685 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1684 -3.9511 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9272 -3.3623 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9803 -1.6053 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9028 -0.3640 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7346 -0.8937 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 -1.1926 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 2.8566 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0496 3.5268 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1605 1.3498 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 -2.5563 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0229 -1.3775 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4662 3.4376 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1815 3.5690 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 3.9718 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6728 -2.3660 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1693 -2.7584 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 20 1 0 0 0 0 4 15 2 0 0 0 0 4 17 1 0 0 0 0 5 19 1 0 0 0 0 5 39 1 0 0 0 0 5 40 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 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 68986250 > 0.8 > 1 19 9 25 18 17 29 10 28 20 26 7 14 21 12 4 27 23 2 11 6 24 22 5 16 13 15 8 3 > 23 1 -0.36 10 0.08 11 0.05 12 -0.15 13 0.08 14 -0.15 15 0.43 16 -0.15 17 0.05 18 -0.01 19 0.45 2 -0.28 20 0.28 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 39 0.36 4 -0.57 40 0.36 5 -0.99 7 0.28 > 6 > 7 1 1 acceptor 1 3 acceptor 1 5 cation 1 5 donor 3 6 8 9 hydrophobe 5 2 4 15 17 18 rings 6 10 11 12 13 14 16 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041CA58A00000001 > 51.5589 > 35.525 > 10062212 137 18188212005209625922 10447042 23 18338792429131473790 10616163 171 18411985719596063294 11405975 8 18338238168044663232 11578080 2 17702940474091049577 12553582 1 18120957223748183251 12555020 224 18264482876096960837 12788726 201 18408881837405267931 13004483 165 18341325699415821087 13140716 1 18340483383626056240 13583140 156 17560505236676215562 13955234 65 17118045561643851195 14251740 79 18187357719256342575 14508225 48 18336541724656067229 14576447 43 18266744769363275438 14866123 147 18411704253926523811 15042514 8 18339365162835700681 15196674 1 18408890611991895444 15250474 111 18334573508658629618 15342816 4 18269287918246425462 15352361 1 18339644554600499959 17492 89 18411704270906419950 17539 30 18412819192929029989 17857418 61 18409728469732669018 19141452 34 18265901258939612284 19784866 135 18341890818333066683 19784866 140 18114460154164237115 200 152 18334857268024665479 20281475 54 18408606959329719652 21307412 95 17625842469574643662 21478907 32 18338800121607460283 221357 26 18119798356627386375 221490 88 17687469383299534499 23402539 116 18268142054968308461 23557571 272 18202011996918996052 23559900 14 18341323474391017049 23622692 118 18409162217070508342 25147074 1 18262816124001930468 2871803 45 18333731351143824850 3004659 81 18186797019713082814 314194 84 18194973069449294491 38695281 34 17833269723458807333 4214541 1 18338239267176385040 46194498 28 17244971989753003127 5104073 3 18343018870414066608 559249 180 18190176793496269130 57100710 210 18342741848811942015 58779409 54 18410567375814279565 5924683 9 18412823573093980346 59755656 520 18191584156212741701 633830 44 16878240679455591776 7164475 11 18336549420725628653 76465 3 18410572911789721162 7970288 3 18267862959330113799 9709674 26 18199475363569611430 > 384.02 11.07 3.76 0.79 7.44 0.1 0.04 -9.02 -0.45 -4.93 -0.32 0.2 -0.21 -1.42 > 804.688 > 220.3 > 2 5 10 $$$$