2927361 -OEChem-03302400313D 42 45 0 1 0 0 0 0 0999 V2000 3.1392 2.2455 -0.8755 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 -0.3180 -1.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4043 0.9509 0.1162 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 1.8908 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1206 -0.2360 1.1908 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6000 1.1999 1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 -1.0660 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 -0.4336 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3965 2.4080 -0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 3.1099 1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2554 -0.1703 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 -0.8433 2.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 -1.1412 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 1.2173 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1402 -2.4727 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 -0.1483 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3756 -2.5148 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 -3.1830 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1142 -0.8367 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4088 0.5551 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 -0.7770 -2.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 0.6148 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2978 -0.0513 -1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 1.8754 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 1.1031 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 3.0355 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 1.5955 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2652 3.0123 -0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 2.7949 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 3.7054 0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 3.7752 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -1.0315 3.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4378 -0.1736 2.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 -1.7931 2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7044 -3.0481 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 -3.0588 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 -4.2694 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 -1.4039 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5415 1.0832 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0324 -1.2924 -2.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3358 1.1801 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0948 -0.0039 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 8 13 2 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 2927361 > 0.6 > 1 4 2 3 > 27 1 -0.57 11 -0.14 13 0.09 14 0.63 15 -0.15 16 0.48 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.48 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.3 40 0.15 41 0.15 42 0.15 5 0.29 7 -0.14 8 0.12 > 1.6 > 7 1 1 acceptor 1 2 acceptor 3 4 9 10 hydrophobe 5 3 8 13 14 16 rings 6 11 19 20 21 22 23 rings 6 3 4 5 6 7 8 rings 6 7 8 13 15 17 18 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 002CAB0100000001 > 85.4912 > 35.73 > 10165383 225 17398148265590025129 10764073 3 11689819485583535409 10863032 1 18186523223958211491 12035759 4 18130229259244603719 12236239 1 17918000442883473051 12400797 292 18059563754433523855 12553582 1 18272366430355352279 12596599 1 17775019997862289998 12730499 353 18260829332703162323 12788726 201 17485930735694782033 13140716 1 18194706949724180042 13149001 5 18267030646412471438 13911987 19 18190482582810227118 14713325 29 16595366286245995348 14787075 74 17988636437465184552 15210252 30 17604139338129062229 16752209 62 16916782917258641259 16945 1 18261105219204695427 17349148 13 18116428142628634394 17492 54 18410287034102358447 18186145 218 18333730247141745813 18219364 16 18190193462285320586 192875 21 18262232201918180378 19862831 5 18131070445895988655 200 152 18271811185683828470 22112679 90 17844532106475471523 22182313 1 18048600609791958848 22907989 373 16680341028385675820 2334 1 17979377561632247834 23402539 116 18343590620744875326 23419403 2 17679333834608747155 23493267 7 17240491342082332024 23559900 14 18125176055235600388 238 59 18337662143894132199 25 1 18260266339256651595 2748010 2 18049462601613195370 3060560 45 18266158677930838999 3323516 105 18336262448755073307 350125 39 17760384570119761747 4409770 3 16325379096937048504 57527573 199 16090584590621584213 5845 1 8816286549980028483 59444896 2 11150821547528890714 70251023 43 18053951653738571351 7471813 234 18121484761886607682 81228 2 17616248083343549714 9925002 15 15878954746098700475 9981440 41 16836260491771928488 > 456.61 6.39 3.05 1.73 2.92 0.26 -0.33 -0.11 3.98 -2.43 -0.57 1.2 -0.09 -0.33 > 1020.083 > 241 > 2 5 10 $$$$