49783213 -OEChem-04232410103D 42 43 0 0 0 0 0 0 0999 V2000 5.9364 -0.3251 -1.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3168 1.6770 0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3964 -0.6202 0.4426 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7874 -0.2593 -0.2127 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 0.5600 -0.4852 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9361 -0.1543 -0.5268 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 1.3690 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0474 0.8243 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3888 1.4823 -1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8399 -0.4560 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1823 0.1923 -1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 -0.4986 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7001 -0.9971 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 0.7796 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1858 -1.2385 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3238 -0.2724 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0609 -1.2755 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9555 0.6137 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4294 -1.3923 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3240 0.4971 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0609 -0.5059 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0008 2.3751 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 1.5865 1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3038 0.6385 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 1.7572 -2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 2.2904 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1686 -1.2728 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3392 -0.7650 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 0.3539 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5329 -0.6140 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 -0.2475 -1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2004 -1.9340 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5094 -0.2488 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7259 -0.3191 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5804 -1.6054 2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4162 -1.9871 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5479 -0.8350 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5809 -1.9725 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 1.4145 1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9982 -2.1756 -1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 1.1931 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6655 0.0730 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 21 1 0 0 0 0 3 42 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 31 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 M END > 49783213 > 0.8 > 1 23 16 35 27 25 31 11 28 19 8 14 7 24 33 5 29 32 34 4 30 2 6 26 21 13 3 9 22 15 10 18 17 12 20 > 25 1 -0.57 10 0.3 11 0.3 12 0.57 13 0.06 14 0.69 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.08 3 -0.53 31 0.37 37 0.37 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.45 5 -0.73 6 -0.55 7 0.3 > 7.2 > 8 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 donor 1 5 donor 1 6 donor 6 16 17 18 19 20 21 rings 6 4 7 8 9 10 11 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 02F7A1AD00000001 > 42.7003 > 40.649 > 10 15 16343975915151050722 10299344 5 18186804677475864531 10354089 29 12823297901216794140 10591671 39 11314319334152760153 106641 1 16343695560585771570 10670039 82 12468626205946172238 10753850 27 18040711455323396200 11724838 91 13110953245682955253 12236239 1 18334017181016939525 12516196 113 17846780706549245968 12596602 18 16343982507509560098 12670543 26 14418129591631251240 12730499 353 14417854739193833776 13073987 5 16414929543294968603 13403585 85 16343705413488558561 13533116 47 18333731347297360896 13668630 136 17385725807362818027 13685833 64 18259984877180556714 13862211 1 18187363212471898466 14123256 10 12396299270809736515 14251752 14 18186798046183613725 14251764 18 18201999957972619357 14341114 176 15841552968599880370 15183329 4 14634863120295973888 15348495 7 16630234913413050475 15475509 35 18268413678292206666 15716309 27 18413668015251499650 17857418 61 18409167709827037423 19489759 90 17131837564924611763 19784866 140 16950279594142666300 19784866 240 18114181917249612016 200 152 17894351064108340076 20526848 3 10663816403804493066 20645477 70 16370716020220526425 21267235 1 18187086148067761657 21521239 73 16081083745832923466 21637258 2 18261384538566551328 22061861 79 16588023519650813843 221357 26 15791729702587663716 22224240 67 15267053753482638198 23035841 295 18408040710667309379 23198884 109 16153426134667468149 23522609 53 18118996682821192916 23559900 14 17241052127267156541 26918003 58 16487258781192646567 29717793 49 17603305934184302350 3004659 81 18342186591245389012 3411729 13 17630879611762539112 3472631 163 9150878504274828650 34797466 226 14490479690043044703 351380 3 18334290967965137299 4325135 7 11530482242516454107 46194498 28 16008750221326126126 465052 167 18187369847690124526 5104073 3 17630894996371718811 559249 180 18411417294228778255 59682541 52 12252173031994330784 > 399.62 19.07 1.39 1.24 2.38 0.15 0.08 -9.9 -2.07 -0.47 0 -0.73 0.05 -1.63 > 824.87 > 226.4 > 2 5 10 $$$$