54676094 -OEChem-03282417453D 47 49 0 0 0 0 0 0 0999 V2000 -0.6250 -2.4600 -0.2638 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6599 2.0420 -1.1815 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 0.6501 -2.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 0.5254 -0.6113 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2779 -0.0080 0.0713 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2964 0.7314 -0.9216 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3715 1.5346 -0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 2.0507 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6752 -0.8103 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 -1.7837 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9991 0.8987 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9025 3.1270 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 -0.1579 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 -1.4170 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0107 -1.1761 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0238 -3.0995 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2861 3.6650 1.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 0.2110 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3445 -2.4840 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3509 -3.4463 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6705 0.2315 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3068 -0.0561 1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6737 0.1848 1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5819 -0.6045 2.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3527 0.6987 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6248 0.9525 -0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2082 1.1420 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9946 2.3844 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 1.2384 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 2.4694 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5451 3.9546 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7911 2.7109 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8347 -0.4740 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2873 -3.8950 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4233 4.1163 2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0613 4.4314 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6761 2.8669 2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3808 -2.7483 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6057 -4.4669 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 -0.3746 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 -2.9031 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2239 -0.0215 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1253 -1.5707 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8093 0.0937 2.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2576 -0.7708 3.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4179 0.8945 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1074 1.3536 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 41 1 0 0 0 0 2 11 2 0 0 0 0 3 18 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 5 40 1 0 0 0 0 6 21 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 54676094 > 0.8 > 2 33 12 51 24 23 17 55 42 53 34 56 38 46 39 44 52 22 58 10 29 30 48 47 31 37 21 27 32 18 13 49 45 19 50 11 57 36 43 15 9 35 26 8 40 16 25 41 5 28 7 14 6 3 54 1 20 4 > 32 1 -0.53 10 0.03 11 0.62 13 0.03 14 0.05 15 -0.15 16 -0.15 18 0.62 19 -0.15 2 -0.57 20 -0.15 21 0.43 22 -0.14 23 -0.15 24 0.14 25 -0.15 26 0.16 3 -0.57 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.48 40 0.37 41 0.45 42 0.15 46 0.15 47 0.15 5 -0.55 6 -0.62 7 0.3 9 0.12 > 6 > 9 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 6 4 9 10 11 13 14 rings 6 6 21 22 23 25 26 rings 6 9 10 15 16 19 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 03424A7E00000002 > 77.2856 > 45.7 > 10006869 2 18059856125743070089 10411042 1 17906168448218859678 10670039 82 15554183509451915905 11045977 3 17967822596014286147 11059845 2 13842753996737383076 11112241 14 18339359781421105449 11595378 159 16271080385641399499 11796584 16 16371300921826072859 12035758 1 18264187185722739762 12166972 35 17987515909976951282 12236239 1 17775279418477419039 12390115 104 18053388987864615956 12422481 6 17968649540690975432 12596602 18 17917717941530761443 12616971 3 18130783417985448447 13140716 1 18336537309614179274 13402501 40 17677622973083704723 13533116 47 18337114475518499129 13540713 4 17969487226269132108 13540713 5 18057300955546704390 13583140 156 18200034079117840737 13878862 14 18337654339896533157 13955234 65 18410290277272217090 14178342 30 18047750687704828766 14565420 104 18341329011020417864 14739800 52 17703782652420794264 14790565 3 17538587777814977276 14849402 71 18412547618021007952 14955137 171 18268999674671073862 15142526 21 17914043468028834888 15420108 30 18197485424150226270 15475509 35 16878214252553332642 15475509 84 18127134061014470512 15927050 60 18268146638431577926 17913733 40 18410853308687481672 19438510 23 17273693359510978656 1979834 28 18187367661789394708 21033648 29 17749102271608291301 21033650 10 14764365833040514299 21065201 7 16588313744040272475 21130935 74 18335710421383566731 21267235 1 18118687617702397422 22122407 14 18129393622440481041 22182313 1 17895177871187983324 23557571 272 17095806508220074853 23559900 14 17531537477202718927 23845131 108 18337668749617487962 239999 70 17458352926753742802 25147074 1 17988626532489768055 2838139 119 16629978740621749424 3178227 256 18407755929435887736 3411729 13 18410854391261800784 3421961 26 18261395490459051030 38570 142 17987811829382358580 5104073 3 18408886269416248771 5385378 56 18411131464234766680 563151 74 18341049704606370793 58807428 26 18263350560215625632 5895379 119 15625955204875653306 9709674 26 17676787443552614467 > 502.52 13.5 3.69 1.59 13.99 0.07 0.55 -7.27 5.24 -9.34 1.33 1.29 -0.67 1.67 > 1080.313 > 274.6 > 2 5 10 $$$$