56283344 -OEChem-04192408013D 42 44 0 0 0 0 0 0 0999 V2000 -2.2716 -2.7309 0.6901 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0837 -1.6822 -1.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 -0.4728 -0.5578 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 1.3561 -0.5289 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7524 0.6017 -1.2399 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 0.4121 -1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3102 0.8082 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4202 0.6823 -2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 -0.7244 -1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2919 1.2954 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5767 -1.2825 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3478 0.5226 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6111 -0.5023 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 0.7759 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3632 0.6724 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4984 -0.8190 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2998 2.0317 0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 -0.5920 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9914 -1.5735 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8756 -0.2955 1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 -1.4702 1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4124 0.9765 2.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4085 2.0104 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4409 1.6941 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2972 -0.0154 -2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3441 -1.6602 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1689 2.2921 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -2.2665 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 1.4545 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 1.5101 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3529 -1.4227 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7409 2.1942 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6469 2.8954 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7569 -0.2280 2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4323 -2.2972 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4638 0.3093 3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2220 1.9890 2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3910 0.9833 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1054 1.1842 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9753 2.9462 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9971 1.8941 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 -3.3569 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 42 1 0 0 0 0 2 18 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 27 1 0 0 0 0 11 16 2 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 23 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 56283344 > 0.8 > 12 58 31 7 74 41 73 53 66 38 64 22 37 28 40 69 42 3 27 17 72 44 50 43 29 8 23 56 45 60 68 57 25 65 34 32 33 11 39 61 67 13 16 20 62 52 26 54 30 48 35 2 49 70 55 59 10 5 21 47 63 1 9 6 46 18 71 24 36 4 14 15 51 19 > 31 1 -0.53 10 -0.11 11 -0.18 12 -0.14 13 0.09 14 -0.14 15 -0.15 16 -0.15 17 0.14 18 0.54 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 0.14 26 0.15 27 0.15 28 0.15 29 0.37 3 0.33 30 0.15 31 0.15 34 0.15 35 0.15 4 -0.57 42 0.45 5 -0.73 6 0.05 7 0.14 8 0.48 9 -0.3 > 5 > 8 1 1 donor 1 2 acceptor 1 23 hydrophobe 1 5 donor 3 3 4 7 cation 5 3 4 6 7 9 rings 6 13 14 15 19 20 21 rings 6 3 7 10 11 12 16 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 035AD0D00000000C > 48.0906 > 40.711 > 10319688 77 17266646714069617775 10319926 262 18261405437714273291 10498660 4 12031799041071881770 10591671 39 13830122931795939205 10928967 22 15574704846164796056 11370993 144 18342733014507370878 12107183 9 17603873260952576021 12422481 6 17894913983991735211 12523318 42 18341055232725562115 12553582 1 16081084904841070588 12596602 18 18333453165985476016 12633257 1 17531256066718855719 12670546 177 9223238433481315366 13103583 49 17748827435943910752 13583140 156 17703225229953054075 13673619 4 11746941984195770165 13675066 3 18412553110413481791 13941219 33 17240474780319114976 14251732 14 11383824966351040989 14251758 9 17821729403757569717 14251764 30 13262692443164708865 14420673 8 17822861861679150851 14528608 73 12607404381986960338 14767858 380 13686285860681318805 14951699 99 18343025531787568464 15003188 100 10951754301616192834 15188451 53 18115026432796479355 15238133 3 18337121093889509964 15348495 7 18336265729651113016 15537594 2 16515684425008744874 16994733 274 16486701247841852545 17780758 139 18040710385375710977 1813 80 16081094783166027942 193927 3 14418127414024809900 20157964 124 17131552739245845101 20554085 129 18338787911374543673 21033648 29 18130517374457161741 21315763 191 15213306321965525065 21403212 168 17531241713618673201 21859007 373 18116988888984635069 221357 26 8718825392564780046 22950370 63 14562540578241540197 23503953 91 18187650223223584460 235170 7 8214151754465004882 23522609 53 15503810423823176685 23559900 14 18123217656725929943 255183 451 10229737979915422705 2767999 5 15626219104862142280 2838139 119 14549023169568478922 3117164 225 18334860536436885341 312425 54 18259979371248878594 351380 3 16008748013485685896 3737641 26 16951112968691535186 4259306 186 14056715755730951072 445580 182 18260543437424304545 465052 167 14490484066345551128 5104073 3 17677344916906041353 5207 217 14548726301592483733 53794403 172 12965973862795370442 5385378 56 17971481698350812329 54039377 194 14924220474944955048 57724786 102 16199888218844247738 5924683 9 18270681008153862527 7970288 3 15719389564073427736 8217 86 10015567408026808917 9981440 41 18340498751461828555 > 446.65 16.1 2.01 1.79 3.65 0.4 0.06 -5.84 -9.15 -2.16 -0.36 0.96 -0.04 1.55 > 967.59 > 245.7 > 2 5 10 $$$$