54705717 -OEChem-04242405363D 43 46 0 0 0 0 0 0 0999 V2000 -1.1380 -1.9702 0.6035 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 2.7362 0.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 -0.4232 0.2253 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6160 -1.1896 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6845 -0.3491 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -2.6750 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0769 -0.8513 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 0.8938 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1918 0.9824 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -3.1218 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0919 -2.3675 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0365 1.9821 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8495 -0.7925 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 0.3578 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 1.6425 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7437 2.2589 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2454 -0.0899 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5253 3.2432 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 3.3776 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8955 -0.6857 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3153 -1.1636 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9656 -1.7950 -1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 -3.0315 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2541 -3.1319 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5680 -0.3328 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6504 -0.6329 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 -4.2007 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5129 -2.9480 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 -2.5664 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1171 -2.7433 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8053 2.3855 -0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2390 -0.8293 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8605 0.7328 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0947 4.1361 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 4.3669 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9280 0.0658 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3074 -1.5289 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2950 -1.8983 0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9281 -0.3202 0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1945 2.4374 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0292 -1.0784 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9803 -2.1274 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3957 -2.6645 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 16 19 2 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 54705717 > 0.6 > 1 5 6 7 8 2 3 4 > 20 1 -0.57 12 0.03 13 0.56 14 -0.12 15 0.05 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.53 3 0.29 31 0.15 34 0.15 35 0.15 4 -0.33 40 0.45 5 -0.18 6 0.18 7 0.18 8 -0.15 > 3.8 > 7 1 1 acceptor 1 2 donor 1 22 hydrophobe 5 3 4 5 8 9 rings 6 3 8 12 13 14 15 rings 6 4 5 6 7 10 11 rings 6 8 9 12 16 18 19 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342BE3500000001 > 40.1277 > 35.83 > 10319926 262 17544171803132837578 10411042 1 18337672988549813698 10622 236 17844506985914300263 10693767 8 18201448003726684262 10967382 1 18337118938168952168 1100329 8 18265612259512709890 11471102 20 18336546139612940917 11680986 33 18263092178370710913 12107183 9 18198352754420282873 12236239 1 17988934413980273587 12553582 1 18264502701776892250 12730499 353 18118970436876608467 13009979 54 17988657246106700875 13140716 1 18050296056785539936 138480 1 18409735062375527984 13911987 19 17829904478827128693 14576447 43 18412824689817496087 14767858 380 18262819423058735678 14790565 3 17329441540897218160 15042514 8 17833271917543108314 15196674 1 18265620875285287618 16945 1 18336840774248270344 17492 89 18411700985140146935 19141452 34 17982175508938822257 20028762 73 18201997741918162695 20510252 161 17475514972298393856 20645477 70 18262233447432068939 20775438 99 17909804846525283743 21267235 1 18339373984429702746 21285901 2 17750499828096457405 221357 26 18335127688620570599 221490 88 18335427880489665915 2334 1 17761503886031760504 23402539 116 18268709420131915278 23559900 14 18337109093549963497 23622692 118 18342455911490713525 25147074 1 18129959931121286705 2748010 2 18264770948243768528 3091708 16 9213756232672011800 335352 9 17904489497556099452 352729 6 17832437757985844296 46194498 28 17750504269308601141 59682541 52 18195782242400581191 59755656 215 18337674230269797780 70251023 43 18409166593700231619 7164475 11 18412543202441335973 7364860 26 18338804510884916152 7471813 234 18341606010392902663 9709674 26 18335989730905274171 > 436.03 8.79 4.11 0.83 12.56 1.54 0.09 -7.24 2.86 -3.23 0.21 0.55 -0.19 -0.97 > 961.221 > 235.4 > 2 5 10 $$$$