8070078 -OEChem-04262407593D 47 49 0 0 0 0 0 0 0999 V2000 -1.7770 2.0940 -0.0144 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5080 0.7469 -0.5249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2828 -1.8463 0.5391 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 -2.7496 -0.7179 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 3.2750 0.1282 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 2.4676 1.1407 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8478 -0.2451 0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5675 0.9056 0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 1.3445 -0.9201 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 -0.5450 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0341 -1.1931 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9226 -0.2012 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 1.1508 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5538 1.7435 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5901 -0.4387 1.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5307 -1.3987 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 -0.4642 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 0.6970 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 -1.7704 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 2.1401 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 2.0078 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9421 -3.1175 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6287 1.0779 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9561 -0.2622 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 -1.5138 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2040 -2.3623 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9970 -1.5427 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8462 -2.0688 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0596 -1.5365 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6254 2.5704 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8279 2.1233 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7773 0.1102 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5145 0.1019 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6407 -1.4296 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4643 -1.4520 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5139 -2.4183 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5059 -0.9524 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1462 0.0693 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2999 -3.8740 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 -3.4068 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8551 -3.0222 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 1.0094 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 1.0853 -2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 1.8711 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8113 -1.8000 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1249 -3.4367 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6877 -1.7178 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 21 2 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 38 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 8070078 > 1 > 1 6 73 85 72 16 68 43 66 26 10 84 3 74 21 13 76 29 88 31 58 4 62 47 46 61 77 42 41 79 75 33 53 89 80 18 45 90 28 17 49 54 23 40 70 38 81 32 39 71 12 60 67 52 69 25 63 11 15 37 35 78 87 57 9 2 56 55 48 51 44 34 20 14 22 65 30 59 19 8 83 24 86 36 82 5 64 50 27 7 > 30 1 -0.08 10 0.28 11 0.18 12 -0.18 13 -0.14 14 0.46 17 -0.09 18 0.1 19 0.81 2 -0.56 20 0.63 21 0.63 22 0.28 23 0.48 24 -0.04 25 -0.15 26 -0.15 27 -0.01 3 -0.43 38 0.37 4 -0.57 42 0.37 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.57 7 -0.28 8 -0.49 9 -0.73 > 8.8 > 11 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 10 15 16 hydrophobe 5 1 12 13 17 18 rings 5 7 24 25 26 27 rings 6 2 10 11 12 13 14 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 007B23BE00000001 > 54.1527 > 55.889 > 10838868 158 17319033993156687579 1100329 8 18410571816362362970 11578080 2 16628542846928061986 11646440 116 18272655619372810962 12166972 35 17967541168118413236 12788726 201 18201453441324273600 13402501 40 18411138013727336774 13533116 47 18272652389446939592 13551218 46 18411983563353240295 13782708 43 18186522120294008755 13862211 1 18411136944011331263 14347332 77 18412261731617025069 14394314 77 18339925909603411488 14464042 87 18201443549692240162 14784336 7 18059570360409639217 14790565 3 18410297977821290485 14931854 50 18335432227529677342 15183329 4 18413112770390247285 15420108 30 17338460890223855521 17857418 61 18413388739450999452 1813 80 17530681018090968980 19591789 44 18410011022318415701 1979834 28 17418098685454312046 20028762 73 18201718474591299055 20832881 197 18413390925515818496 21279426 13 18337670823891227309 21682296 61 18412269402317676843 21703447 108 17338985760875150142 21781051 124 17896054281188233995 21859007 373 18043787849892978764 23522609 53 18123504715145066745 23559900 14 18199465640080800672 3004659 81 18260834783164191844 3178227 256 18336842952271255051 335352 9 18411417298080926669 3383291 50 18408040710667927026 338550 245 18335139817006743102 350125 39 18410856525707624441 3680242 22 18336270020692836578 5104073 3 18059017297296957537 59755656 215 18261107466021094007 6138700 20 18337111164141230150 6437827 68 18410013234274318822 9996256 80 18412828018928729935 > 514.32 15.36 3.37 0.94 1.02 0.09 0.14 -5.25 0.46 2.01 0.26 0.09 -0.06 -0.28 > 1089.345 > 290.8 > 2 5 10 $$$$