1067699 -OEChem-05072418283D 50 52 0 0 0 0 0 0 0999 V2000 -1.8179 2.1464 -0.1914 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 2.8432 1.5661 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6953 1.3059 -0.6966 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -2.0166 0.5208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1135 -2.7240 -0.7229 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6444 -0.6738 -0.9184 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 0.6506 -0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5863 1.2399 0.4332 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7630 0.0341 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5034 -0.8070 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2669 0.0264 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 1.4024 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6158 2.1763 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9529 0.2206 1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0032 -0.6758 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 -0.4241 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0257 0.6269 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 -1.8017 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 1.5345 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1562 -3.3650 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 -3.3968 1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 0.2026 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6986 0.2252 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3858 -0.9623 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3447 1.4329 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7803 -0.9413 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7393 1.4538 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4570 0.2667 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5694 -1.1807 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4415 -1.6770 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5687 2.9792 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8414 2.6252 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1421 -0.7367 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7958 0.8908 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0755 0.6701 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9094 -0.0923 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1292 -1.6732 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9380 -0.7768 -1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7707 -0.2276 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5967 -3.9965 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3407 -3.7309 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1777 1.8703 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 -3.0078 2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 -2.7612 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 -4.4159 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 -1.9116 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 2.3844 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3394 -1.8656 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2671 2.3954 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5428 0.2834 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 19 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 18 2 0 0 0 0 6 22 2 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 39 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 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 28 50 1 0 0 0 0 M END > 1067699 > 1 > 1 18 34 29 21 2 14 17 31 25 35 11 26 38 20 7 9 19 24 5 27 12 28 37 30 10 3 33 23 39 4 16 8 15 36 22 32 13 6 > 32 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.28 22 0.54 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.56 39 0.37 4 -0.43 42 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.57 7 -0.49 8 -0.49 9 0.28 > 8.8 > 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 6 23 24 25 26 27 28 rings 6 3 9 10 11 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 00104AB300000001 > 90.0588 > 50.843 > 10050765 1 18047187454415272285 10835480 77 18271239543250181648 10906281 52 17988100957700601372 11007060 377 18342460365271949969 11524674 6 16774077392703588295 11578080 2 17242717694694765455 11646440 116 18202852049514476752 12236239 1 17603584114747478140 12516196 113 17846778516422198280 12788726 201 17916865695207182496 12838862 33 18336809957741753484 13402501 40 18343021094885293964 13685833 64 18272371979506067052 14028597 1 17987812812639232819 14251764 18 18131635603357280325 14394314 77 18339929207969444201 14617045 38 18408886230539632770 14790565 3 18409732841766893505 14866123 147 18338236080464204027 14931854 50 18340768156952618420 15183329 4 18412543202150646530 15351339 4 18338511924695988106 15849732 13 17821729450564379804 15927050 60 18408600379013424970 18608769 82 18337112371190798187 18681886 176 18260824933929138105 19319366 153 18261387832701862634 20465049 17 18409166627479669394 21267235 1 18410856599249485245 21360443 120 18041000614398182338 21521721 280 18409736179151388976 23522609 53 17985576504562795417 23559900 14 18129371769003391264 249057 3 18260270785281292692 3004659 81 18408323272935208620 3178227 256 18336841852685878241 335352 9 18341894125257242845 3383291 50 18412544331532445067 350125 39 18411135827568247725 4073 2 18188212126175591858 4258327 124 17677916680717865196 5104073 3 18044102255147864593 5265222 85 18262524813803157252 5283173 99 18411980239792975360 59755656 215 18408603634597764799 59755656 520 18335697264785915631 6138700 20 18412263913096083207 7226269 152 18273217482172303736 999808 66 18260558844041636337 > 550.49 18.17 3.19 1 11.6 1.91 -0.35 -2.85 2.95 -0.02 -1.1 -0.38 0 0.11 > 1148.853 > 314.5 > 2 5 10 $$$$