67262343 -OEChem-03282406263D 28 29 0 0 0 0 0 0 0999 V2000 -0.8386 -2.5417 -0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6601 1.3157 0.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3928 1.5878 0.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 -0.3298 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0973 1.0580 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 0.0673 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 -0.8110 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 -1.1917 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3496 -0.6660 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8679 -0.4710 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 1.9396 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 1.4403 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5360 0.8202 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6342 -1.4495 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5184 -0.7683 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 -1.8806 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8533 -1.3851 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4908 0.2416 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8369 3.0136 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1206 2.1304 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4906 2.5979 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1532 -1.2832 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5015 -2.5272 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2932 -1.1271 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5896 0.1363 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 -1.1603 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9431 -1.5119 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6606 -3.0493 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 28 1 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 67262343 > 0.4 > 1 2 3 4 > 19 1 -0.53 10 0.14 11 -0.15 12 -0.15 13 0.62 14 0.14 16 0.15 19 0.15 2 -0.57 20 0.15 21 0.37 28 0.45 3 -0.55 4 0.03 5 0.12 6 -0.14 7 -0.15 8 0.05 9 -0.12 > 1 > 6 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 3 donor 6 3 4 5 8 9 13 rings 6 4 5 6 7 11 12 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 0402578700000001 > 36.0347 > 30.471 > 10062212 137 18410005529155782755 10130415 120 18335420175434407336 10608611 8 18341049721765367929 10967382 1 18267026046370518167 11132069 177 18341895147538482668 11543360 7 15792022237089590078 11769659 78 18409165549542955020 12032990 46 18411707603188527182 12251169 10 18411696629958477570 124424 183 18260263031941806150 13140716 1 18411423925189246481 13380535 76 18341614772015618079 13690532 89 18408602573719568103 13862211 1 18339358673541491295 14144814 61 18410013247380571890 14325111 11 18411141367627536797 15196674 1 18410857684963614060 15375462 189 17968091980726182562 15442244 35 18410012169343819516 15536298 74 18342740771107647936 15775835 57 18187652362112029317 16945 1 18412835676348730708 17804303 29 18413673508910316516 1813 80 17096370523937866710 18511873 20 18334013887019343800 18522853 276 18341894112319515144 19422 9 18113624516325300422 200 152 18060128869445926119 20510252 161 18201723959068863408 20645476 183 17823441424845238798 21267235 1 18338245941386874902 21501502 16 18338802337241158764 21501925 9 18339635737353972352 232386 152 18411140255631537804 2334 1 18339365283179155029 23366157 5 17970064650826940028 23402539 116 18271233958895222582 23463225 33 18408042905516643972 23552423 10 18045786955336633492 23559900 14 18272093747899324958 2748010 2 18410857693954475429 335352 9 18338518538655388829 43471831 8 18263643978679501498 5104073 3 18411140268041939960 528886 8 18411698747071444913 53812653 166 18342455898500336088 54173680 148 18193560188459885115 69090 78 18343297059155063823 7364860 26 18198345267770383672 74978 22 18336828701126583308 8809292 202 18261961850400429035 9709674 26 18342183284194664222 > 291.97 6.76 2.07 0.69 2.49 0.03 -0.04 1.5 -0.91 -0.79 0 0.36 0.06 -0.28 > 626.925 > 161.5 > 2 5 10 $$$$