54695771 -OEChem-04242421333D 47 49 0 0 0 0 0 0 0999 V2000 -0.8851 -1.7931 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3787 2.3556 0.6592 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 1.7188 1.3519 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 0.4314 0.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8197 0.9324 -0.8094 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8251 1.0347 0.6207 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 1.1665 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 2.2515 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 -0.9840 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 -1.6967 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4531 1.1352 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1821 0.3547 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3784 3.0487 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0944 1.6207 -1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 -0.9795 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9262 -1.6836 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 -3.0919 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1049 1.0789 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 -3.0659 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7729 -3.7706 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1113 1.5455 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2341 0.6738 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6044 -0.4323 -1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6487 -1.2183 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8362 0.2467 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2817 -0.8791 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 0.5690 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8294 1.6741 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2772 2.9819 -0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 3.8343 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3751 3.5287 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2604 2.4020 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1337 1.1524 -2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 2.3807 -2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8774 0.8599 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9002 -1.2224 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6475 -3.6781 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9097 -3.5888 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7918 -4.8466 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 0.3748 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6878 -1.2493 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 1.7440 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1358 2.5114 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1036 -0.6884 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9685 -2.0938 -1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2964 0.5540 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0978 -1.4774 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 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 22 1 0 0 0 0 6 25 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 13 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 10 15 1 0 0 0 0 10 17 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 20 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 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 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 > 54695771 > 0.8 > 1 58 49 35 76 12 92 20 32 63 5 93 51 78 86 62 66 47 72 15 94 42 81 30 87 48 14 57 70 84 60 82 40 39 25 10 73 36 91 79 54 34 46 29 44 43 9 31 28 37 38 3 74 89 16 17 6 50 69 27 18 19 45 24 7 56 23 33 61 13 21 26 4 52 71 88 41 55 83 80 2 67 8 59 65 53 11 75 90 64 68 22 85 77 > 33 1 -0.53 10 0.03 11 0.62 12 0.03 15 0.05 16 -0.15 17 -0.15 18 0.62 19 -0.15 2 -0.57 20 -0.15 21 0.44 22 0.17 23 -0.15 24 -0.15 25 0.16 26 -0.15 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.37 41 0.45 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.73 6 -0.62 7 0.3 9 0.12 > 6 > 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 3 8 13 14 hydrophobe 6 4 9 10 11 12 15 rings 6 6 22 23 24 25 26 rings 6 9 10 16 17 19 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0342975B00000001 > 74.4411 > 45.696 > 10090160 65 18334007319798083365 11135609 187 18339360876295432896 11963148 33 18190734422434506683 12107183 9 17840032841087599777 12166972 35 17969792869665269870 12597179 24 18115310102058178626 12730499 353 18337396032015315832 12788726 201 17418104187070125857 13009979 54 17629765565653508290 13782708 43 17314510318888857866 13911987 19 18191604144742994148 13955234 65 18411133628576173472 146900 427 18201438112042253209 14787075 74 18410288142746895075 14790565 3 17977672235760737968 14863182 85 18271799104352671206 15183329 4 9079122163548285771 15196674 1 18411976936888706467 15250474 111 18130493211367151095 15510800 12 17387709421720728979 15537594 2 18130784603412239919 15799311 1 18339939172604209315 15961568 22 17167865287574635500 16126227 98 18050006889902956860 17492 89 18267862783372740583 17844677 252 18337956667197726909 18785283 64 18334290951349575606 19319366 153 18341606066459722766 20645477 70 18334294240946293522 21065198 48 18202565069307401545 21267235 1 18199188382793713998 21344244 181 17774178893374609454 21344244 246 18341624668696662374 221490 88 18338231549220296459 22149856 69 18337966649049753113 22393880 68 17824252710113559095 22950370 63 18272651238680267905 23522609 53 18059034842597603441 23559900 14 18194107530670451203 239999 70 18187925036759071922 25147074 1 18058182638985410488 312423 11 18129389202222365320 314194 84 18343014506721901355 34797466 226 16660656167260884725 350125 39 18409731764236147098 3737641 26 18411984633217211877 4073 2 18260834826156329371 4340502 62 18411698829082219900 46194498 28 18040435456371992292 484989 97 18336842978020582886 5104073 3 18199741462774340937 5312544 6 18412265034235547682 7495541 125 18115587024448942582 > 502.52 13.5 3.75 1.09 17.52 2.22 -0.24 -2.11 -1.11 -6.79 -0.23 0.41 -0.46 -0.75 > 1080.551 > 274.8 > 2 5 10 $$$$