5318998 -OEChem-04262404203D 47 48 0 0 0 0 0 0 0999 V2000 5.2864 -0.0617 0.6052 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 -3.4337 -0.0939 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6506 -2.2721 -1.2336 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8063 1.9712 0.8778 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4055 2.0331 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 0.5389 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 2.4977 1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 2.2718 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 2.8778 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 0.2229 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9995 -0.3989 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 -1.1247 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6438 -1.7465 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 -2.1093 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.4786 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 3.7528 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0886 -0.7375 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4534 -1.2134 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5674 -4.0382 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6048 -0.3711 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4336 0.9960 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8154 -0.9777 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5169 1.7885 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8988 -0.1852 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7495 1.1979 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8233 2.0145 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0723 3.5798 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 2.2715 2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5413 1.8604 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7748 3.3458 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 1.8635 -1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 2.8394 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 0.9513 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3857 -2.5190 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1345 -2.4133 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0852 4.3280 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 3.9139 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8043 -0.8733 0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 0.1682 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6735 -3.5369 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 -4.0125 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3187 -5.0823 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 1.4991 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9460 -2.0536 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3975 2.8664 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8535 -0.6576 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5774 1.3986 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 38 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 18 2 0 0 0 0 4 25 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 16 2 0 0 0 0 9 32 1 0 0 0 0 10 12 2 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 M END > 5318998 > 0.8 > 25 8 12 38 36 28 30 20 23 46 40 49 3 37 42 29 4 21 33 6 34 50 26 45 48 5 41 11 31 39 22 16 43 35 18 10 17 27 1 2 47 13 14 32 19 15 44 24 7 9 > 36 1 -0.53 10 -0.15 11 0.08 12 0.03 13 -0.15 14 0.08 15 -0.18 16 -0.3 17 -0.14 18 0.47 19 0.28 2 -0.36 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.15 4 -0.53 43 0.15 44 0.15 45 0.15 46 0.15 47 0.45 5 0.28 6 -0.14 9 -0.29 > 6 > 8 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 3 5 7 8 hydrophobe 6 20 21 22 23 24 25 rings 6 6 10 11 12 13 14 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 12 > 0051295600000019 > 103.3593 > 40.598 > 10411042 1 17762338020579993062 10483366 6 18263102015075434324 10595046 47 18342172298206254687 12107183 9 18125156039849035995 12633257 1 17822835576874412122 12788726 201 17203337658990685257 12925494 130 18412261753598361433 12978246 48 18341332215092601985 13583140 156 18262252036167019187 13785724 45 17622168966624405319 13878862 14 18191285114729873237 14341114 176 18340493253428786067 14790565 3 18046915054615749164 14849402 71 18334576863154103496 15142526 21 18264203776110622795 15475509 8 18342185449622617950 15475509 84 17613146382701136962 1601671 61 18411979153139200276 16760501 71 18410299116557277777 16992752 21 17472141679278953098 17810953 82 18413672417566993976 17844677 252 18340213999140181987 17868525 174 18048307847667522417 20511986 3 17988911284874684561 20715895 44 18055074255854257953 20739085 24 18260265261594679804 21315764 268 18263643958042999853 21421861 104 18189325780503290186 21859007 373 17460304457536894413 22122407 14 18201451229537202377 23558518 356 17977092784981140246 23559900 14 17774729640967525631 245318 6 17680160856221133053 24771293 8 18199166526327085186 3178227 256 18259984847701790162 338550 245 18410012177744428284 350125 39 18410854361334361620 397830 11 17895774988534646041 4073 2 18187935001378857755 4573279 79 15335491596529034244 474 4 18336262431015950546 5104073 3 18335977653299294523 633830 44 18341609369279322902 79837 15 18047185542648891378 8272917 22 18411702067313663142 960060 61 11527951187627947442 9777508 108 18119812670994098914 > 491.01 13.69 4.34 0.99 19.55 0.69 0.08 -7.38 3.14 -4.33 0.12 -0.32 -0.22 -1.32 > 1049.728 > 273.3 > 2 5 10 $$$$