5357125 -OEChem-05201307463D 53 54 0 0 0 0 0 0 0999 V2000 -1.3822 -1.5123 1.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6514 -2.7311 0.2958 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6107 -1.2292 -0.9338 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2980 1.4986 -1.1946 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 2.7265 -0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0651 2.1609 1.8886 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6213 0.1744 -0.9757 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 0.6173 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3465 -0.7623 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4959 -1.3824 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1794 1.3768 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4870 -0.6229 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3288 0.7567 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9663 1.2763 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3444 0.8441 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8217 1.1044 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4905 1.4303 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.0148 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0544 -0.1183 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3755 0.4794 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1428 1.7023 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 -0.4310 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4976 -1.6948 2.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1535 -3.5440 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7147 -1.3442 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1866 1.6781 -2.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9870 -1.2046 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4692 -1.3097 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0804 -1.9541 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3214 0.0803 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 2.2174 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7036 2.9734 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 -0.8633 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8368 3.0890 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9525 2.4153 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4640 -1.3831 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -2.2851 3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4154 -2.2395 2.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 -0.7322 3.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3506 -4.5902 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0732 -3.4096 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6624 -3.3069 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5304 -1.8479 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0603 -0.3546 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4410 -1.9422 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0063 2.3227 -2.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2700 0.7165 -3.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2383 2.1599 -2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6890 -1.6427 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5054 -1.7613 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0793 -0.8339 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1632 -1.9960 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5195 -2.4469 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 2 10 1 0 0 0 0 2 24 1 0 0 0 0 3 12 1 0 0 0 0 3 25 1 0 0 0 0 4 13 1 0 0 0 0 4 26 1 0 0 0 0 5 11 1 0 0 0 0 5 34 1 0 0 0 0 6 14 2 0 0 0 0 7 20 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 22 2 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 5357125 > 1 > 1 4 7 10 13 5 11 12 2 9 6 3 8 14 > 39 1 -0.36 10 0.08 11 0.08 12 0.08 13 0.08 14 0.47 15 -0.14 16 0.03 17 -0.18 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.28 24 0.28 25 0.28 26 0.28 27 0.42 28 -0.29 29 -0.3 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 35 0.15 36 0.15 4 -0.36 5 -0.53 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.36 8 0.09 9 0.08 > 10 > 10 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 6 16 18 19 20 21 22 rings 6 8 9 10 11 12 13 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 0051BE4500000001 > 133.468 > 50.764 > 10369192 42 13190348950196384760 10391435 84 18272363192773080378 10577160 183 17823409410659901522 10670039 82 17458341914172902749 10674148 151 17917990534721352473 10930396 42 12895073990356230363 11135609 99 18202001041417500622 11135926 11 18341897333592778318 11315181 36 18341338833911121920 11578080 2 17242430748109288519 12643181 29 18412823565037023038 12760667 363 17989211464386171835 12954195 1 18342173341857024873 13761468 95 17169821181063065132 14931854 50 18261100885999412143 15064986 266 18263096520736102249 15082195 135 18189627218994927428 15183329 4 17603866681257467506 15230672 131 18408879607848281515 15461852 350 13045952325666674649 15510800 12 17775018864566021622 17780758 139 11815890159213314397 18603816 31 16917061200974847319 19377110 9 13830133884779948536 19958102 18 18333723637129340966 20105231 36 18114188575135269507 2026 5 18130509643870133078 21033650 10 17894630318719132905 21307412 95 18268701874834713039 22393880 68 18408037433754747802 23198884 109 17385724715944972951 23559900 14 18270955851389851568 25025965 108 16915648186794070574 3004659 81 18408321095080847608 3383291 50 18060138743418380550 3663271 9 11815900033728048812 3711267 37 10953754262033991462 4015057 19 18201719612583539856 439807 62 18412832408227024786 484985 159 18130520707684197211 5085150 59 18271519819851979662 5104073 3 17560812039376076760 5283173 99 18408880746072650225 531348 171 18410014329749526530 59755656 520 18341337695945651649 6608658 132 16732973202993568949 9953998 17 11527947850422586070 > 555.72 21.33 2.97 1.6 41.42 1.15 -0.19 10.04 9.82 -2.1 -0.05 -1.66 -0.12 1.81 > 1172.097 > 313.5 > 2 5 10 $$$$